3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide

C34H38N4O4 — CID 66638875

About 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide

3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide (PubChem CID 66638875) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide
• PubChem CID: 66638875
• Molecular Formula: C34H38N4O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29
• IUPAC Name: 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide
• SMILES: Cc1ccc(C=NNC(=O)c2cc3ccccc3cc2NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)cc1C
• InChI: InChI=1S/C34H38N4O4/c1-22-12-13-26(14-23(22)2)18-35-37-34(42)31-16-28-9-5-6-10-29(28)17-32(31)36-33(41)30-11-7-8-27(15-30)21-38(19-24(3)39)20-25(4)40/h5-18,24-25,39-40H,19-21H2,1-4H3,(H,36,41)(H,37,42)
• InChIKey: ACNLJBCONYQTIT-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide?

The IUPAC name of 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide (CID 66638875) is 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide.

What is the SMILES notation for 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide?

The canonical SMILES for 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide is Cc1ccc(C=NNC(=O)c2cc3ccccc3cc2NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)cc1C.

What is the InChIKey of 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide?

The InChIKey is ACNLJBCONYQTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-22-12-13-26(14-23(22)2)18-35-37-34(42)31-16-28-9-5-6-10-29(28)17-32(31)36-33(41)30-11-7-8-27(15-30)21-38(19-24(3)39)20-25(4)40/h5-18,24-25,39-40H,19-21H2,1-4H3,(H,36,41)(H,37,42).

What are the key properties of 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide?

3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 66638875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).