4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one

C26H30ClN3O2 — CID 16965198

IUPAC4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
SMILESCc1cc(OCCCCn2c(C3CC(=O)N(C4CC4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C26H30ClN3O2/c1-17-13-21(14-18(2)25(17)27)32-12-6-5-11-29-23-8-4-3-7-22(23)28-26(29)19-15-24(31)30(16-19)20-9-10-20/h3-4,7-8,13-14,19-20H,5-6,9-12,15-16H2,1-2H3
InChIKeyZZLRKJLPYJEKNZ-UHFFFAOYSA-N
MW452.00 g/mol
LogP5.64
Rot. Bonds8

About 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one

4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one (PubChem CID 16965198) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
PubChem CID16965198
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
SMILESCc1cc(OCCCCn2c(C3CC(=O)N(C4CC4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C26H30ClN3O2/c1-17-13-21(14-18(2)25(17)27)32-12-6-5-11-29-23-8-4-3-7-22(23)28-26(29)19-15-24(31)30(16-19)20-9-10-20/h3-4,7-8,13-14,19-20H,5-6,9-12,15-16H2,1-2H3
InChIKeyZZLRKJLPYJEKNZ-UHFFFAOYSA-N
XLogP5.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
CID 17005361
1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005389
1-cyclopentyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965306
1-cyclohexyl-4-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005386
4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005685
1-cyclopentyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965295
1-cyclopropyl-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16965049
1-cyclohexyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005363
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-cyclopentylpyrrolidin-2-one
CID 16965317
1-cyclopropyl-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965117
1-cyclopentyl-4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965308
1-cyclohexyl-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17005345

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one (CID 16965198) is 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one is Cc1cc(OCCCCn2c(C3CC(=O)N(C4CC4)C3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one?
The InChIKey is ZZLRKJLPYJEKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-17-13-21(14-18(2)25(17)27)32-12-6-5-11-29-23-8-4-3-7-22(23)28-26(29)19-15-24(31)30(16-19)20-9-10-20/h3-4,7-8,13-14,19-20H,5-6,9-12,15-16H2,1-2H3.
What are the key properties of 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one?
4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one has a molecular weight of 452.00 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one is sourced from PubChem (CID 16965198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).