N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide

C33H37Cl2N5O — CID 67591286

About N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67591286) has the molecular formula C33H37Cl2N5O and a molecular weight of 590.60 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
• PubChem CID: 67591286
• Molecular Formula: C33H37Cl2N5O
• Molecular Weight: 590.60 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
• SMILES: C=CCc1cccc2[nH]c(NC3CCN(C(C(CC)c4ccc(Cl)c(Cl)c4)N(C)C(=O)c4ccccc4)CC3)nc12
• InChI: InChI=1S/C33H37Cl2N5O/c1-4-10-22-13-9-14-29-30(22)38-33(37-29)36-25-17-19-40(20-18-25)31(39(3)32(41)23-11-7-6-8-12-23)26(5-2)24-15-16-27(34)28(35)21-24/h4,6-9,11-16,21,25-26,31H,1,5,10,17-20H2,2-3H3,(H2,36,37,38)
• InChIKey: RLUBJVFEGIHFDH-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67591286) is N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide is C=CCc1cccc2[nH]c(NC3CCN(C(C(CC)c4ccc(Cl)c(Cl)c4)N(C)C(=O)c4ccccc4)CC3)nc12.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The InChIKey is RLUBJVFEGIHFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O/c1-4-10-22-13-9-14-29-30(22)38-33(37-29)36-25-17-19-40(20-18-25)31(39(3)32(41)23-11-7-6-8-12-23)26(5-2)24-15-16-27(34)28(35)21-24/h4,6-9,11-16,21,25-26,31H,1,5,10,17-20H2,2-3H3,(H2,36,37,38).

What are the key properties of N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?

N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 590.60 g/mol, XLogP of 7.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67591286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).