5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide

C25H33ClN4O3 — CID 3895731

About 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide

5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide (PubChem CID 3895731) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
• PubChem CID: 3895731
• Molecular Formula: C25H33ClN4O3
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.22
• IUPAC Name: 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
• SMILES: CCOCCCNC(=O)c1cc(NC(=O)Nc2ccc(C)c(Cl)c2)ccc1N1CCCCC1
• InChI: InChI=1S/C25H33ClN4O3/c1-3-33-15-7-12-27-24(31)21-16-19(10-11-23(21)30-13-5-4-6-14-30)28-25(32)29-20-9-8-18(2)22(26)17-20/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,27,31)(H2,28,29,32)
• InChIKey: WTWUEOQFIJRUKR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide?

The IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide (CID 3895731) is 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide.

What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide?

The canonical SMILES for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide is CCOCCCNC(=O)c1cc(NC(=O)Nc2ccc(C)c(Cl)c2)ccc1N1CCCCC1.

What is the InChIKey of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide?

The InChIKey is WTWUEOQFIJRUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-3-33-15-7-12-27-24(31)21-16-19(10-11-23(21)30-13-5-4-6-14-30)28-25(32)29-20-9-8-18(2)22(26)17-20/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,27,31)(H2,28,29,32).

What are the key properties of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide?

5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide has a molecular weight of 473.02 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 3895731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).