N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C28H29Cl2N5O3 — CID 42757365

About N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42757365) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 g/mol. Its IUPAC name is N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 42757365
• Molecular Formula: C28H29Cl2N5O3
• Molecular Weight: 554.48 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2C(=O)NC2CC2)CC1
• InChI: InChI=1S/C28H29Cl2N5O3/c1-38-26-5-3-2-4-25(26)35-14-12-34(13-15-35)24-11-9-20(17-21(24)27(36)31-19-7-8-19)32-28(37)33-23-10-6-18(29)16-22(23)30/h2-6,9-11,16-17,19H,7-8,12-15H2,1H3,(H,31,36)(H2,32,33,37)
• InChIKey: CUWWTRMBJOZGSK-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42757365) is N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2C(=O)NC2CC2)CC1.

What is the InChIKey of N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is CUWWTRMBJOZGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c1-38-26-5-3-2-4-25(26)35-14-12-34(13-15-35)24-11-9-20(17-21(24)27(36)31-19-7-8-19)32-28(37)33-23-10-6-18(29)16-22(23)30/h2-6,9-11,16-17,19H,7-8,12-15H2,1H3,(H,31,36)(H2,32,33,37).

What are the key properties of N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 554.48 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42757365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).