5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole

C18H18ClN3 — CID 130264624

IUPAC5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole
SMILESCc1cc2[nH]c(-c3ccc(N4CCCC4)cc3)nc2cc1Cl
InChIInChI=1S/C18H18ClN3/c1-12-10-16-17(11-15(12)19)21-18(20-16)13-4-6-14(7-5-13)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyJVTPATLIWVHRPJ-UHFFFAOYSA-N
MW311.82 g/mol
LogP4.79
Rot. Bonds2

About 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole

5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole (PubChem CID 130264624) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole
PubChem CID130264624
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole
SMILESCc1cc2[nH]c(-c3ccc(N4CCCC4)cc3)nc2cc1Cl
InChIInChI=1S/C18H18ClN3/c1-12-10-16-17(11-15(12)19)21-18(20-16)13-4-6-14(7-5-13)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyJVTPATLIWVHRPJ-UHFFFAOYSA-N
XLogP4.79
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole?
The IUPAC name of 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole (CID 130264624) is 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole.
What is the SMILES notation for 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole?
The canonical SMILES for 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole is Cc1cc2[nH]c(-c3ccc(N4CCCC4)cc3)nc2cc1Cl.
What is the InChIKey of 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole?
The InChIKey is JVTPATLIWVHRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-12-10-16-17(11-15(12)19)21-18(20-16)13-4-6-14(7-5-13)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,21).
What are the key properties of 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole?
5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole has a molecular weight of 311.82 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-2-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazole is sourced from PubChem (CID 130264624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).