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

C29H37N3O2 — CID 17005389

IUPAC1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)c1
InChIInChI=1S/C29H37N3O2/c1-21-16-22(2)18-25(17-21)34-15-9-8-14-31-27-13-7-6-12-26(27)30-29(31)23-19-28(33)32(20-23)24-10-4-3-5-11-24/h6-7,12-13,16-18,23-24H,3-5,8-11,14-15,19-20H2,1-2H3
InChIKeyPYNDSQBBOJQQBS-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.16
Rot. Bonds8

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

1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005389) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17005389
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)c1
InChIInChI=1S/C29H37N3O2/c1-21-16-22(2)18-25(17-21)34-15-9-8-14-31-27-13-7-6-12-26(27)30-29(31)23-19-28(33)32(20-23)24-10-4-3-5-11-24/h6-7,12-13,16-18,23-24H,3-5,8-11,14-15,19-20H2,1-2H3
InChIKeyPYNDSQBBOJQQBS-UHFFFAOYSA-N
XLogP6.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.16
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

1-cyclohexyl-4-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005386
1-cyclohexyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005363
1-cyclopentyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965295
1-cyclohexyl-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17005345
4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
CID 17005361
1-cyclopentyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965306
1-cyclopentyl-4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965308
4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 16965198
1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005379
1-cyclohexyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005289
1-cyclopentyl-4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965277
1-cyclopentyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16965220

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005389) is 1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cc(C)cc(OCCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)c1.
What is the InChIKey of 1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is PYNDSQBBOJQQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-21-16-22(2)18-25(17-21)34-15-9-8-14-31-27-13-7-6-12-26(27)30-29(31)23-19-28(33)32(20-23)24-10-4-3-5-11-24/h6-7,12-13,16-18,23-24H,3-5,8-11,14-15,19-20H2,1-2H3.
What are the key properties of 1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 459.63 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).