but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C125H150N30O20 — CID 159460838

About but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 159460838) has the molecular formula C125H150N30O20 and a molecular weight of 2392.76 g/mol. Its IUPAC name is but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 159460838
• Molecular Formula: C125H150N30O20
• Molecular Weight: 2392.76 g/mol
• Exact Mass: 2391.16
• IUPAC Name: but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC#CCOC(=O)N(CC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)CCCc1ccccc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)CCOC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)COCCOC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COCCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#CCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#Cc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C24H28N4O2.C19H26N4O4.C19H22N4O3.C18H24N4O3.C17H22N4O4.C16H17N5O3.C12H11N5O/c1-2-28(24(29)10-6-9-19-7-4-3-5-8-19)21-11-12-23-22(15-21)27(13-14-30-23)17-20-16-25-18-26-20;1-3-23(19(24)13-26-9-8-25-2)16-4-5-18-17(10-16)22(6-7-27-18)12-15-11-20-14-21-15;1-3-5-9-26-19(24)23(4-2)16-6-7-18-17(11-16)22(8-10-25-18)13-15-12-20-14-21-15;1-3-22(18(23)6-8-24-2)15-4-5-17-16(10-15)21(7-9-25-17)12-14-11-19-13-20-14;1-23-6-2-7-25-17(22)20-13-3-4-16-15(9-13)21(5-8-24-16)11-14-10-18-12-19-14;17-4-1-6-24-16(22)20-12-2-3-15-14(8-12)21(5-7-23-15)10-13-9-18-11-19-13;13-5-9-1-2-11-12(16-9)17(3-4-18-11)7-10-6-14-8-15-10/h3-5,7-8,11-12,15-16,18H,2,6,9-10,13-14,17H2,1H3,(H,25,26);4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H,20,21);6-7,11-12,14H,4,8-10,13H2,1-2H3,(H,20,21);4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,19,20);3-4,9-10,12H,2,5-8,11H2,1H3,(H,18,19)(H,20,22);2-3,8-9,11H,1,5-7,10H2,(H,18,19)(H,20,22);1-2,6,8H,3-4,7H2,(H,14,15)
• InChIKey: LUOOZKHZSCOTGM-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 552.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 43
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2392.76
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 159460838) is but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC#CCOC(=O)N(CC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)CCCc1ccccc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)CCOC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)COCCOC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COCCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#CCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#Cc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.

What is the InChIKey of but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is LUOOZKHZSCOTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C19H26N4O4.C19H22N4O3.C18H24N4O3.C17H22N4O4.C16H17N5O3.C12H11N5O/c1-2-28(24(29)10-6-9-19-7-4-3-5-8-19)21-11-12-23-22(15-21)27(13-14-30-23)17-20-16-25-18-26-20;1-3-23(19(24)13-26-9-8-25-2)16-4-5-18-17(10-16)22(6-7-27-18)12-15-11-20-14-21-15;1-3-5-9-26-19(24)23(4-2)16-6-7-18-17(11-16)22(8-10-25-18)13-15-12-20-14-21-15;1-3-22(18(23)6-8-24-2)15-4-5-17-16(10-15)21(7-9-25-17)12-14-11-19-13-20-14;1-23-6-2-7-25-17(22)20-13-3-4-16-15(9-13)21(5-8-24-16)11-14-10-18-12-19-14;17-4-1-6-24-16(22)20-12-2-3-15-14(8-12)21(5-7-23-15)10-13-9-18-11-19-13;13-5-9-1-2-11-12(16-9)17(3-4-18-11)7-10-6-14-8-15-10/h3-5,7-8,11-12,15-16,18H,2,6,9-10,13-14,17H2,1H3,(H,25,26);4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H,20,21);6-7,11-12,14H,4,8-10,13H2,1-2H3,(H,20,21);4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,19,20);3-4,9-10,12H,2,5-8,11H2,1H3,(H,18,19)(H,20,22);2-3,8-9,11H,1,5-7,10H2,(H,18,19)(H,20,22);1-2,6,8H,3-4,7H2,(H,14,15).

What are the key properties of but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 2392.76 g/mol, XLogP of 16.74, 43 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 159460838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).