N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C29H35ClN6O2 — CID 77439350

About N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 77439350) has the molecular formula C29H35ClN6O2 and a molecular weight of 535.09 g/mol. Its IUPAC name is N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 77439350
• Molecular Formula: C29H35ClN6O2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.25
• IUPAC Name: N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: Cc1cc(Cl)cc(CN2CCC(CNC(=O)c3ccc4ccccc4c3)NC(CCCN=C(N)N)C2=O)c1
• InChI: InChI=1S/C29H35ClN6O2/c1-19-13-20(15-24(30)14-19)18-36-12-10-25(35-26(28(36)38)7-4-11-33-29(31)32)17-34-27(37)23-9-8-21-5-2-3-6-22(21)16-23/h2-3,5-6,8-9,13-16,25-26,35H,4,7,10-12,17-18H2,1H3,(H,34,37)(H4,31,32,33)
• InChIKey: BZZCQTKEBNGMRY-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 125.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	3.34
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-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 77439350) is N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is Cc1cc(Cl)cc(CN2CCC(CNC(=O)c3ccc4ccccc4c3)NC(CCCN=C(N)N)C2=O)c1.

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

The InChIKey is BZZCQTKEBNGMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O2/c1-19-13-20(15-24(30)14-19)18-36-12-10-25(35-26(28(36)38)7-4-11-33-29(31)32)17-34-27(37)23-9-8-21-5-2-3-6-22(21)16-23/h2-3,5-6,8-9,13-16,25-26,35H,4,7,10-12,17-18H2,1H3,(H,34,37)(H4,31,32,33).

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

N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 535.09 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 77439350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).