5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide

C24H30Cl2N4O3 — CID 3544747

About 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide

5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide (PubChem CID 3544747) has the molecular formula C24H30Cl2N4O3 and a molecular weight of 493.44 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
• PubChem CID: 3544747
• Molecular Formula: C24H30Cl2N4O3
• Molecular Weight: 493.44 g/mol
• Exact Mass: 492.17
• IUPAC Name: 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N1CCC(C)CC1
• InChI: InChI=1S/C24H30Cl2N4O3/c1-16-8-11-30(12-9-16)22-7-5-17(14-19(22)23(31)27-10-3-13-33-2)28-24(32)29-18-4-6-20(25)21(26)15-18/h4-7,14-16H,3,8-13H2,1-2H3,(H,27,31)(H2,28,29,32)
• InChIKey: KJMSMRYGMMXMNH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	5.64
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-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide?

The IUPAC name of 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide (CID 3544747) is 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide?

The canonical SMILES for 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide is COCCCNC(=O)c1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N1CCC(C)CC1.

What is the InChIKey of 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide?

The InChIKey is KJMSMRYGMMXMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O3/c1-16-8-11-30(12-9-16)22-7-5-17(14-19(22)23(31)27-10-3-13-33-2)28-24(32)29-18-4-6-20(25)21(26)15-18/h4-7,14-16H,3,8-13H2,1-2H3,(H,27,31)(H2,28,29,32).

What are the key properties of 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide?

5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide has a molecular weight of 493.44 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide is sourced from PubChem (CID 3544747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).