N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C29H34ClN5O3 — CID 3251085

About N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 3251085) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 3251085
• Molecular Formula: C29H34ClN5O3
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: CCC(C)NC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C29H34ClN5O3/c1-4-20(2)31-28(36)24-19-23(33-29(37)32-22-9-7-8-21(30)18-22)12-13-25(24)34-14-16-35(17-15-34)26-10-5-6-11-27(26)38-3/h5-13,18-20H,4,14-17H2,1-3H3,(H,31,36)(H2,32,33,37)
• InChIKey: WIOAEEJLDCZXHH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	5.85
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-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 3251085) is N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCC(C)NC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is WIOAEEJLDCZXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-4-20(2)31-28(36)24-19-23(33-29(37)32-22-9-7-8-21(30)18-22)12-13-25(24)34-14-16-35(17-15-34)26-10-5-6-11-27(26)38-3/h5-13,18-20H,4,14-17H2,1-3H3,(H,31,36)(H2,32,33,37).

What are the key properties of N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 536.08 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 3251085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).