N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C28H31ClN4O3 — CID 87419185

About N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 87419185) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
• PubChem CID: 87419185
• Molecular Formula: C28H31ClN4O3
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
• SMILES: NCCN(C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)C1CCCCC1
• InChI: InChI=1S/C28H31ClN4O3/c29-25-16-20(12-13-26(25)34)28(36)32-31-18-21-11-10-19(23-8-4-5-9-24(21)23)17-27(35)33(15-14-30)22-6-2-1-3-7-22/h4-5,8-13,16,18,22,34H,1-3,6-7,14-15,17,30H2,(H,32,36)/b31-18+
• InChIKey: RYKYQRSSEZRTQU-FDAWAROLSA-N
• XLogP: 4.63
• TPSA: 108.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The IUPAC name of N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 87419185) is N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

What is the SMILES notation for N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The canonical SMILES for N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is NCCN(C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)C1CCCCC1.

What is the InChIKey of N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The InChIKey is RYKYQRSSEZRTQU-FDAWAROLSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c29-25-16-20(12-13-26(25)34)28(36)32-31-18-21-11-10-19(23-8-4-5-9-24(21)23)17-27(35)33(15-14-30)22-6-2-1-3-7-22/h4-5,8-13,16,18,22,34H,1-3,6-7,14-15,17,30H2,(H,32,36)/b31-18+.

What are the key properties of N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?

N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 507.03 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 87419185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).