N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide

C34H41N5O2 — CID 67589534

About N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67589534) has the molecular formula C34H41N5O2 and a molecular weight of 551.74 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
• PubChem CID: 67589534
• Molecular Formula: C34H41N5O2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.33
• IUPAC Name: N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
• SMILES: C=CCc1cccc2[nH]c(NC3CCN(CCC(CN(C)C(=O)c4ccccc4)c4ccc(OC)cc4)CC3)nc12
• InChI: InChI=1S/C34H41N5O2/c1-4-9-26-12-8-13-31-32(26)37-34(36-31)35-29-19-22-39(23-20-29)21-18-28(25-14-16-30(41-3)17-15-25)24-38(2)33(40)27-10-6-5-7-11-27/h4-8,10-17,28-29H,1,9,18-24H2,2-3H3,(H2,35,36,37)
• InChIKey: ZAAHXYALZPDXSF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The IUPAC name of N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67589534) is N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide.

What is the SMILES notation for N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The canonical SMILES for N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide is C=CCc1cccc2[nH]c(NC3CCN(CCC(CN(C)C(=O)c4ccccc4)c4ccc(OC)cc4)CC3)nc12.

What is the InChIKey of N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The InChIKey is ZAAHXYALZPDXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O2/c1-4-9-26-12-8-13-31-32(26)37-34(36-31)35-29-19-22-39(23-20-29)21-18-28(25-14-16-30(41-3)17-15-25)24-38(2)33(40)27-10-6-5-7-11-27/h4-8,10-17,28-29H,1,9,18-24H2,2-3H3,(H2,35,36,37).

What are the key properties of N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?

N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 551.74 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67589534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).