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

C30H37N5O4 — CID 4042669

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

N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 4042669) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 4042669
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: CCC(C)NC(=O)c1cc(NC(=O)Nc2ccccc2OC)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C30H37N5O4/c1-5-21(2)31-29(36)23-20-22(32-30(37)33-24-10-6-8-12-27(24)38-3)14-15-25(23)34-16-18-35(19-17-34)26-11-7-9-13-28(26)39-4/h6-15,20-21H,5,16-19H2,1-4H3,(H,31,36)(H2,32,33,37)
• InChIKey: AVAHMSFOGWZPFA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 4042669) is N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCC(C)NC(=O)c1cc(NC(=O)Nc2ccccc2OC)ccc1N1CCN(c2ccccc2OC)CC1.

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

The InChIKey is AVAHMSFOGWZPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-5-21(2)31-29(36)23-20-22(32-30(37)33-24-10-6-8-12-27(24)38-3)14-15-25(23)34-16-18-35(19-17-34)26-11-7-9-13-28(26)39-4/h6-15,20-21H,5,16-19H2,1-4H3,(H,31,36)(H2,32,33,37).

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

N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 531.66 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 4042669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).