N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C31H30N4O3 — CID 23761044

About N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23761044) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• PubChem CID: 23761044
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• SMILES: CNCCN(C)C(=O)c1ccc2c(c1)NC(=O)CC(c1ccccc1)N2C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C31H30N4O3/c1-32-16-17-34(2)30(37)25-14-15-27-26(19-25)33-29(36)20-28(22-9-4-3-5-10-22)35(27)31(38)24-13-12-21-8-6-7-11-23(21)18-24/h3-15,18-19,28,32H,16-17,20H2,1-2H3,(H,33,36)
• InChIKey: CXRXEPJTOSBISB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The IUPAC name of N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23761044) is N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

What is the SMILES notation for N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The canonical SMILES for N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is CNCCN(C)C(=O)c1ccc2c(c1)NC(=O)CC(c1ccccc1)N2C(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The InChIKey is CXRXEPJTOSBISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-32-16-17-34(2)30(37)25-14-15-27-26(19-25)33-29(36)20-28(22-9-4-3-5-10-22)35(27)31(38)24-13-12-21-8-6-7-11-23(21)18-24/h3-15,18-19,28,32H,16-17,20H2,1-2H3,(H,33,36).

What are the key properties of N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-(methylamino)ethyl]-1-(naphthalene-2-carbonyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23761044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).