N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C110H130N28O16 — CID 160756296

About N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 160756296) has the molecular formula C110H130N28O16 and a molecular weight of 2100.43 g/mol. Its IUPAC name is N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 160756296
• Molecular Formula: C110H130N28O16
• Molecular Weight: 2100.43 g/mol
• Exact Mass: 2099.02
• IUPAC Name: N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1
• InChI: InChI=1S/C21H22N4O2.C16H21N5O2.C16H19N3O3.C15H19N5O2.C15H17N3O3.C14H17N5O2.C13H15N3O2/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18;1-3-18-16(22)20(2)13-4-5-15-14(8-13)21(6-7-23-15)10-12-9-17-11-19-12;1-2-21-16(20)8-12-3-4-15-14(7-12)19(5-6-22-15)10-13-9-17-11-18-13;1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-20-15(19)7-11-2-3-14-13(6-11)18(4-5-21-14)9-12-8-16-10-17-12;1-15-14(20)18-10-2-3-13-12(6-10)19(4-5-21-13)8-11-7-16-9-17-11;1-17-11-2-3-13-12(6-11)16(4-5-18-13)8-10-7-14-9-15-10/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,19)(H,18,22);3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,17,18);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,17);2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)(H2,15,18,20);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15)
• InChIKey: RXMBJIUKSFLASA-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 484.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.43
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 160756296) is N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1.

What is the InChIKey of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is RXMBJIUKSFLASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.C16H21N5O2.C16H19N3O3.C15H19N5O2.C15H17N3O3.C14H17N5O2.C13H15N3O2/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18;1-3-18-16(22)20(2)13-4-5-15-14(8-13)21(6-7-23-15)10-12-9-17-11-19-12;1-2-21-16(20)8-12-3-4-15-14(7-12)19(5-6-22-15)10-13-9-17-11-18-13;1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-20-15(19)7-11-2-3-14-13(6-11)18(4-5-21-14)9-12-8-16-10-17-12;1-15-14(20)18-10-2-3-13-12(6-10)19(4-5-21-13)8-11-7-16-9-17-11;1-17-11-2-3-13-12(6-11)16(4-5-18-13)8-10-7-14-9-15-10/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,19)(H,18,22);3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,17,18);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,17);2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)(H2,15,18,20);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15).

What are the key properties of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 2100.43 g/mol, XLogP of 13.04, 28 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 160756296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).