N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C34H38N6O3 — CID 74952310

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

N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 74952310) has the molecular formula C34H38N6O3 and a molecular weight of 578.72 g/mol. Its IUPAC name is N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 74952310
• Molecular Formula: C34H38N6O3
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.30
• IUPAC Name: N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: NC(N)=NOCCC1NC(CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C34H38N6O3/c35-34(36)39-43-20-18-31-33(42)40(23-30(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-17-29(38-31)22-37-32(41)28-16-15-24-9-7-8-14-27(24)21-28/h1-16,21,29-31,38H,17-20,22-23H2,(H,37,41)(H4,35,36,39)
• InChIKey: FUKQUWBYBLOIRV-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 135.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 74952310) is N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is NC(N)=NOCCC1NC(CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

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

The InChIKey is FUKQUWBYBLOIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O3/c35-34(36)39-43-20-18-31-33(42)40(23-30(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-17-29(38-31)22-37-32(41)28-16-15-24-9-7-8-14-27(24)21-28/h1-16,21,29-31,38H,17-20,22-23H2,(H,37,41)(H4,35,36,39).

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

N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 578.72 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-(diaminomethylideneamino)oxyethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 74952310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).