N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C28H27ClN4O3 — CID 59091758

About N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 59091758) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
• PubChem CID: 59091758
• Molecular Formula: C28H27ClN4O3
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
• SMILES: NCc1ccc(CNCCOc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1
• InChI: InChI=1S/C28H27ClN4O3/c29-25-15-21(9-11-26(25)34)28(35)33-32-18-22-10-12-27(24-4-2-1-3-23(22)24)36-14-13-31-17-20-7-5-19(16-30)6-8-20/h1-12,15,18,31,34H,13-14,16-17,30H2,(H,33,35)/b32-18+
• InChIKey: ZYQWPYIAHLTJBO-KCSSXMTESA-N
• XLogP: 4.59
• TPSA: 108.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	4.59
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-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The IUPAC name of N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 59091758) is N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

What is the SMILES notation for N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The canonical SMILES for N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is NCc1ccc(CNCCOc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1.

What is the InChIKey of N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The InChIKey is ZYQWPYIAHLTJBO-KCSSXMTESA-N. The full InChI is InChI=1S/C28H27ClN4O3/c29-25-15-21(9-11-26(25)34)28(35)33-32-18-22-10-12-27(24-4-2-1-3-23(22)24)36-14-13-31-17-20-7-5-19(16-30)6-8-20/h1-12,15,18,31,34H,13-14,16-17,30H2,(H,33,35)/b32-18+.

What are the key properties of N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 503.00 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 59091758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).