3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide

C29H30ClN5O2 — CID 142911617

About 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide

3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 142911617) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 142911617
• Molecular Formula: C29H30ClN5O2
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.21
• IUPAC Name: 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide
• SMILES: CC(NC(=O)c1ccc(C(=O)N2CCCC2CCc2ccccc2)c(N)c1)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C29H30ClN5O2/c1-18(27-33-25-14-11-21(30)17-26(25)34-27)32-28(36)20-10-13-23(24(31)16-20)29(37)35-15-5-8-22(35)12-9-19-6-3-2-4-7-19/h2-4,6-7,10-11,13-14,16-18,22H,5,8-9,12,15,31H2,1H3,(H,32,36)(H,33,34)
• InChIKey: JJSPSJUQTUKBOI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 104.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide (CID 142911617) is 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide is CC(NC(=O)c1ccc(C(=O)N2CCCC2CCc2ccccc2)c(N)c1)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is JJSPSJUQTUKBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-18(27-33-25-14-11-21(30)17-26(25)34-27)32-28(36)20-10-13-23(24(31)16-20)29(37)35-15-5-8-22(35)12-9-19-6-3-2-4-7-19/h2-4,6-7,10-11,13-14,16-18,22H,5,8-9,12,15,31H2,1H3,(H,32,36)(H,33,34).

What are the key properties of 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide?

3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 516.05 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 142911617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).