N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane

C28H38N8O3 — CID 160909927

About N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane

N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane (PubChem CID 160909927) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane.

Molecular Properties

• Compound Name: N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane
• PubChem CID: 160909927
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane
• SMILES: C.C.CNc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=CNc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C13H14N4O2.C13H16N4O.2CH4/c18-9-16-10-1-2-13-12(5-10)17(3-4-19-13)7-11-6-14-8-15-11;1-14-10-2-3-13-12(6-10)17(4-5-18-13)8-11-7-15-9-16-11;;/h1-2,5-6,8-9H,3-4,7H2,(H,14,15)(H,16,18);2-3,6-7,9,14H,4-5,8H2,1H3,(H,15,16);2*1H4
• InChIKey: SQQIGWAQIJXFIA-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 123.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane?

The IUPAC name of N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane (CID 160909927) is N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane.

What is the SMILES notation for N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane?

The canonical SMILES for N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane is C.C.CNc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=CNc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.

What is the InChIKey of N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane?

The InChIKey is SQQIGWAQIJXFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2.C13H16N4O.2CH4/c18-9-16-10-1-2-13-12(5-10)17(3-4-19-13)7-11-6-14-8-15-11;1-14-10-2-3-13-12(6-10)17(4-5-18-13)8-11-7-15-9-16-11;;/h1-2,5-6,8-9H,3-4,7H2,(H,14,15)(H,16,18);2-3,6-7,9,14H,4-5,8H2,1H3,(H,15,16);2*1H4.

What are the key properties of N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane?

N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane has a molecular weight of 534.67 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane is sourced from PubChem (CID 160909927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).