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

C33H36N4O4 — CID 66638947

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

3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide (PubChem CID 66638947) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide
• PubChem CID: 66638947
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide
• SMILES: Cc1ccc(C=NNC(=O)c2cc3ccccc3cc2NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)cc1
• InChI: InChI=1S/C33H36N4O4/c1-22-11-13-25(14-12-22)18-34-36-33(41)30-16-27-8-4-5-9-28(27)17-31(30)35-32(40)29-10-6-7-26(15-29)21-37(19-23(2)38)20-24(3)39/h4-18,23-24,38-39H,19-21H2,1-3H3,(H,35,40)(H,36,41)
• InChIKey: VBFJYJVSIYPKCB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.73
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-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide?

The IUPAC name of 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide (CID 66638947) is 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide.

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

The canonical SMILES for 3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide is Cc1ccc(C=NNC(=O)c2cc3ccccc3cc2NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)cc1.

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

The InChIKey is VBFJYJVSIYPKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-22-11-13-25(14-12-22)18-34-36-33(41)30-16-27-8-4-5-9-28(27)17-31(30)35-32(40)29-10-6-7-26(15-29)21-37(19-23(2)38)20-24(3)39/h4-18,23-24,38-39H,19-21H2,1-3H3,(H,35,40)(H,36,41).

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

3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 4.73, 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-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 66638947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).