N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide

C37H42N6O2 — CID 74951525

About N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide

N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide (PubChem CID 74951525) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
• PubChem CID: 74951525
• Molecular Formula: C37H42N6O2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.34
• IUPAC Name: N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
• SMILES: NC(N)=NCCCC1NC(CNC(=O)c2ccc(-c3ccccc3)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C37H42N6O2/c38-37(39)40-23-10-17-34-36(45)43(26-33(29-13-6-2-7-14-29)30-15-8-3-9-16-30)24-22-32(42-34)25-41-35(44)31-20-18-28(19-21-31)27-11-4-1-5-12-27/h1-9,11-16,18-21,32-34,42H,10,17,22-26H2,(H,41,44)(H4,38,39,40)
• InChIKey: SEHSYULGJIALHX-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 125.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?

The IUPAC name of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide (CID 74951525) is N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide.

What is the SMILES notation for N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?

The canonical SMILES for N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide is NC(N)=NCCCC1NC(CNC(=O)c2ccc(-c3ccccc3)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?

The InChIKey is SEHSYULGJIALHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2/c38-37(39)40-23-10-17-34-36(45)43(26-33(29-13-6-2-7-14-29)30-15-8-3-9-16-30)24-22-32(42-34)25-41-35(44)31-20-18-28(19-21-31)27-11-4-1-5-12-27/h1-9,11-16,18-21,32-34,42H,10,17,22-26H2,(H,41,44)(H4,38,39,40).

What are the key properties of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?

N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide has a molecular weight of 602.78 g/mol, XLogP of 4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 74951525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).