1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C28H38N4O5 — CID 21202018

About 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 21202018) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 21202018
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: CCOC(CN1C(=O)C(NC(=O)Nc2cccc(C)c2)CN(C(=O)C(C)(C)C)c2ccccc21)OCC
• InChI: InChI=1S/C28H38N4O5/c1-7-36-24(37-8-2)18-31-22-14-9-10-15-23(22)32(26(34)28(4,5)6)17-21(25(31)33)30-27(35)29-20-13-11-12-19(3)16-20/h9-16,21,24H,7-8,17-18H2,1-6H3,(H2,29,30,35)
• InChIKey: XVZNHXVWAINXCU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 21202018) is 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is CCOC(CN1C(=O)C(NC(=O)Nc2cccc(C)c2)CN(C(=O)C(C)(C)C)c2ccccc21)OCC.

What is the InChIKey of 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The InChIKey is XVZNHXVWAINXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-7-36-24(37-8-2)18-31-22-14-9-10-15-23(22)32(26(34)28(4,5)6)17-21(25(31)33)30-27(35)29-20-13-11-12-19(3)16-20/h9-16,21,24H,7-8,17-18H2,1-6H3,(H2,29,30,35).

What are the key properties of 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 510.64 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 21202018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).