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

C28H34ClN3O2 — CID 17005361

IUPAC4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
SMILESCc1cc(OCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C28H34ClN3O2/c1-19-15-23(16-20(2)27(19)29)34-14-8-13-31-25-12-7-6-11-24(25)30-28(31)21-17-26(33)32(18-21)22-9-4-3-5-10-22/h6-7,11-12,15-16,21-22H,3-5,8-10,13-14,17-18H2,1-2H3
InChIKeyBEBHXRRWLFISOL-UHFFFAOYSA-N
MW480.05 g/mol
LogP6.42
Rot. Bonds7

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

4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 17005361) has the molecular formula C28H34ClN3O2 and a molecular weight of 480.05 g/mol. Its IUPAC name is 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
PubChem CID17005361
Molecular FormulaC28H34ClN3O2
Molecular Weight480.05 g/mol
Exact Mass479.23
IUPAC Name4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
SMILESCc1cc(OCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C28H34ClN3O2/c1-19-15-23(16-20(2)27(19)29)34-14-8-13-31-25-12-7-6-11-24(25)30-28(31)21-17-26(33)32(18-21)22-9-4-3-5-10-22/h6-7,11-12,15-16,21-22H,3-5,8-10,13-14,17-18H2,1-2H3
InChIKeyBEBHXRRWLFISOL-UHFFFAOYSA-N
XLogP6.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 56.42
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-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 16965198
1-cyclohexyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005363
1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005389
1-cyclohexyl-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17005345
1-cyclopentyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965295
1-cyclopentyl-4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965277
1-cyclohexyl-4-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005386
1-cyclopentyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965306
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-cyclopentylpyrrolidin-2-one
CID 16965317
1-cyclopentyl-4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965308
1-cyclohexyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005289
1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005351

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one (CID 17005361) is 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one is Cc1cc(OCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is BEBHXRRWLFISOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O2/c1-19-15-23(16-20(2)27(19)29)34-14-8-13-31-25-12-7-6-11-24(25)30-28(31)21-17-26(33)32(18-21)22-9-4-3-5-10-22/h6-7,11-12,15-16,21-22H,3-5,8-10,13-14,17-18H2,1-2H3.
What are the key properties of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one?
4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 480.05 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 17005361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).