3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide

C32H37ClN4O3 — CID 59092597

About 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 59092597) has the molecular formula C32H37ClN4O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide
• PubChem CID: 59092597
• Molecular Formula: C32H37ClN4O3
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.26
• IUPAC Name: 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide
• SMILES: O=C(N/N=C/c1ccc(CC(=O)N2CCCCC2CCN2CCCCC2)c2ccccc12)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C32H37ClN4O3/c33-29-20-24(13-14-30(29)38)32(40)35-34-22-25-12-11-23(27-9-2-3-10-28(25)27)21-31(39)37-18-7-4-8-26(37)15-19-36-16-5-1-6-17-36/h2-3,9-14,20,22,26,38H,1,4-8,15-19,21H2,(H,35,40)/b34-22+
• InChIKey: JJBITNQHPCTVCQ-PPOKSSTKSA-N
• XLogP: 5.76
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
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 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide?

The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide (CID 59092597) is 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(CC(=O)N2CCCCC2CCN2CCCCC2)c2ccccc12)c1ccc(O)c(Cl)c1.

What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide?

The InChIKey is JJBITNQHPCTVCQ-PPOKSSTKSA-N. The full InChI is InChI=1S/C32H37ClN4O3/c33-29-20-24(13-14-30(29)38)32(40)35-34-22-25-12-11-23(27-9-2-3-10-28(25)27)21-31(39)37-18-7-4-8-26(37)15-19-36-16-5-1-6-17-36/h2-3,9-14,20,22,26,38H,1,4-8,15-19,21H2,(H,35,40)/b34-22+.

What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide?

3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 561.13 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 59092597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).