N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide

C23H27N3O4 — CID 42281317

About N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide

N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide (PubChem CID 42281317) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide
• PubChem CID: 42281317
• Molecular Formula: C23H27N3O4
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.20
• IUPAC Name: N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1
• InChI: InChI=1S/C23H27N3O4/c1-4-13-30-18-11-9-17(10-12-18)23(29)25(3)15-22(28)26-16(2)14-21(27)24-19-7-5-6-8-20(19)26/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)/t16-/m0/s1
• InChIKey: OANQCMAAMQODDY-INIZCTEOSA-N
• XLogP: 3.31
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide?

The IUPAC name of N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide (CID 42281317) is N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide.

What is the SMILES notation for N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide?

The canonical SMILES for N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1.

What is the InChIKey of N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide?

The InChIKey is OANQCMAAMQODDY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-13-30-18-11-9-17(10-12-18)23(29)25(3)15-22(28)26-16(2)14-21(27)24-19-7-5-6-8-20(19)26/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)/t16-/m0/s1.

What are the key properties of N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide?

N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide has a molecular weight of 409.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide is sourced from PubChem (CID 42281317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).