3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide

C29H40Cl2N4O2 — CID 67373321

About 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide

3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 67373321) has the molecular formula C29H40Cl2N4O2 and a molecular weight of 547.57 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
• PubChem CID: 67373321
• Molecular Formula: C29H40Cl2N4O2
• Molecular Weight: 547.57 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
• SMILES: CCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(CC)CC)C1=O)c1ccccc1
• InChI: InChI=1S/C29H40Cl2N4O2/c1-4-21(22-10-8-7-9-11-22)20-35-17-14-24(33-27(29(35)37)15-16-34(5-2)6-3)19-32-28(36)23-12-13-25(30)26(31)18-23/h7-13,18,21,24,27,33H,4-6,14-17,19-20H2,1-3H3,(H,32,36)/t21?,24-,27-/m0/s1
• InChIKey: OCJDGMQUGOBDQZ-DHERDKLVSA-N
• XLogP: 5.21
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 67373321) is 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide is CCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(CC)CC)C1=O)c1ccccc1.

What is the InChIKey of 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?

The InChIKey is OCJDGMQUGOBDQZ-DHERDKLVSA-N. The full InChI is InChI=1S/C29H40Cl2N4O2/c1-4-21(22-10-8-7-9-11-22)20-35-17-14-24(33-27(29(35)37)15-16-34(5-2)6-3)19-32-28(36)23-12-13-25(30)26(31)18-23/h7-13,18,21,24,27,33H,4-6,14-17,19-20H2,1-3H3,(H,32,36)/t21?,24-,27-/m0/s1.

What are the key properties of 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?

3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 547.57 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 67373321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).