5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide

C34H34N6O3 — CID 98426013

About 5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide

5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 98426013) has the molecular formula C34H34N6O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is 5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
• PubChem CID: 98426013
• Molecular Formula: C34H34N6O3
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.27
• IUPAC Name: 5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2C(=O)N[C@H](C)c2ccccc2)CC1
• InChI: InChI=1S/C34H34N6O3/c1-24(26-10-4-3-5-11-26)36-33(41)29-22-28(38-34(42)37-27-12-8-9-25(21-27)23-35)15-16-30(29)39-17-19-40(20-18-39)31-13-6-7-14-32(31)43-2/h3-16,21-22,24H,17-20H2,1-2H3,(H,36,41)(H2,37,38,42)/t24-/m1/s1
• InChIKey: XQSUQEDOTLGPQQ-XMMPIXPASA-N
• XLogP: 6.03
• TPSA: 109.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	6.03
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 5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide?

The IUPAC name of 5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide (CID 98426013) is 5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide.

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

The canonical SMILES for 5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2C(=O)N[C@H](C)c2ccccc2)CC1.

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

The InChIKey is XQSUQEDOTLGPQQ-XMMPIXPASA-N. The full InChI is InChI=1S/C34H34N6O3/c1-24(26-10-4-3-5-11-26)36-33(41)29-22-28(38-34(42)37-27-12-8-9-25(21-27)23-35)15-16-30(29)39-17-19-40(20-18-39)31-13-6-7-14-32(31)43-2/h3-16,21-22,24H,17-20H2,1-2H3,(H,36,41)(H2,37,38,42)/t24-/m1/s1.

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

5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 574.69 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 98426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).