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

C33H32N6O3 — CID 42660178

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

N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42660178) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 42660178
• Molecular Formula: C33H32N6O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2C(=O)NCc2ccccc2)CC1
• InChI: InChI=1S/C33H32N6O3/c1-42-31-10-6-5-9-30(31)39-19-17-38(18-20-39)29-16-15-27(37-33(41)36-26-13-11-24(22-34)12-14-26)21-28(29)32(40)35-23-25-7-3-2-4-8-25/h2-16,21H,17-20,23H2,1H3,(H,35,40)(H2,36,37,41)
• InChIKey: QFWREJMNTNWXPU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 109.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.47
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-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42660178) is N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2C(=O)NCc2ccccc2)CC1.

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

The InChIKey is QFWREJMNTNWXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c1-42-31-10-6-5-9-30(31)39-19-17-38(18-20-39)29-16-15-27(37-33(41)36-26-13-11-24(22-34)12-14-26)21-28(29)32(40)35-23-25-7-3-2-4-8-25/h2-16,21H,17-20,23H2,1H3,(H,35,40)(H2,36,37,41).

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

N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 560.66 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42660178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).