5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

C32H39ClN6O4 — CID 42660039

About 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 42660039) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.16 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 42660039
• Molecular Formula: C32H39ClN6O4
• Molecular Weight: 607.16 g/mol
• Exact Mass: 606.27
• IUPAC Name: 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2C(=O)NCCN2CCOCC2)CC1
• InChI: InChI=1S/C32H39ClN6O4/c1-23-7-8-25(22-27(23)33)36-32(41)35-24-9-10-28(26(21-24)31(40)34-11-12-37-17-19-43-20-18-37)38-13-15-39(16-14-38)29-5-3-4-6-30(29)42-2/h3-10,21-22H,11-20H2,1-2H3,(H,34,40)(H2,35,36,41)
• InChIKey: RSAMATJHUHOMDH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.16
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 42660039) is 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2C(=O)NCCN2CCOCC2)CC1.

What is the InChIKey of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is RSAMATJHUHOMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O4/c1-23-7-8-25(22-27(23)33)36-32(41)35-24-9-10-28(26(21-24)31(40)34-11-12-37-17-19-43-20-18-37)38-13-15-39(16-14-38)29-5-3-4-6-30(29)42-2/h3-10,21-22H,11-20H2,1-2H3,(H,34,40)(H2,35,36,41).

What are the key properties of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 607.16 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 42660039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).