5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide

C34H40ClN5O2 — CID 66638739

About 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide

5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide (PubChem CID 66638739) has the molecular formula C34H40ClN5O2 and a molecular weight of 586.18 g/mol. Its IUPAC name is 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
• PubChem CID: 66638739
• Molecular Formula: C34H40ClN5O2
• Molecular Weight: 586.18 g/mol
• Exact Mass: 585.29
• IUPAC Name: 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
• SMILES: Cc1ccc(C=NNC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CN3CCC(N4CCCCC4)CC3)c2)cc1C
• InChI: InChI=1S/C34H40ClN5O2/c1-24-9-10-26(19-25(24)2)22-36-38-34(42)31-21-29(35)11-12-32(31)37-33(41)28-8-6-7-27(20-28)23-39-17-13-30(14-18-39)40-15-4-3-5-16-40/h6-12,19-22,30H,3-5,13-18,23H2,1-2H3,(H,37,41)(H,38,42)
• InChIKey: CCGMENFLGWUFHU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.18
LogP ≤ 5	6.42
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 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?

The IUPAC name of 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide (CID 66638739) is 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide is Cc1ccc(C=NNC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CN3CCC(N4CCCCC4)CC3)c2)cc1C.

What is the InChIKey of 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?

The InChIKey is CCGMENFLGWUFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O2/c1-24-9-10-26(19-25(24)2)22-36-38-34(42)31-21-29(35)11-12-32(31)37-33(41)28-8-6-7-27(20-28)23-39-17-13-30(14-18-39)40-15-4-3-5-16-40/h6-12,19-22,30H,3-5,13-18,23H2,1-2H3,(H,37,41)(H,38,42).

What are the key properties of 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?

5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide has a molecular weight of 586.18 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 66638739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).