N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

C31H31ClN4O3 — CID 91580492

About N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 91580492) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
• PubChem CID: 91580492
• Molecular Formula: C31H31ClN4O3
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
• SMILES: Cc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCNCc1ccc(CN)cc1
• InChI: InChI=1S/C31H31ClN4O3/c1-21-15-24(20-35-36-31(38)26-11-12-29(37)28(32)17-26)16-27(25-5-3-2-4-6-25)30(21)39-14-13-34-19-23-9-7-22(18-33)8-10-23/h2-12,15-17,20,34,37H,13-14,18-19,33H2,1H3,(H,36,38)/b35-20-
• InChIKey: OFEVBLOQBWRWQF-OJYCWLPVSA-N
• XLogP: 5.41
• TPSA: 108.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The IUPAC name of N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 91580492) is N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

What is the SMILES notation for N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The canonical SMILES for N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is Cc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCNCc1ccc(CN)cc1.

What is the InChIKey of N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The InChIKey is OFEVBLOQBWRWQF-OJYCWLPVSA-N. The full InChI is InChI=1S/C31H31ClN4O3/c1-21-15-24(20-35-36-31(38)26-11-12-29(37)28(32)17-26)16-27(25-5-3-2-4-6-25)30(21)39-14-13-34-19-23-9-7-22(18-33)8-10-23/h2-12,15-17,20,34,37H,13-14,18-19,33H2,1H3,(H,36,38)/b35-20-.

What are the key properties of N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 543.07 g/mol, XLogP of 5.41, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 91580492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).