methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate

C28H36N2O3 — CID 67768782

IUPACmethyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate
SMILESCCCCc1nc2ccccc2n1Cc1ccc(OCCC2CCCCC2C(=O)OC)cc1
InChIInChI=1S/C28H36N2O3/c1-3-4-13-27-29-25-11-7-8-12-26(25)30(27)20-21-14-16-23(17-15-21)33-19-18-22-9-5-6-10-24(22)28(31)32-2/h7-8,11-12,14-17,22,24H,3-6,9-10,13,18-20H2,1-2H3
InChIKeyJUCHKMJPIILJGB-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.18
Rot. Bonds10

About methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate

methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate (PubChem CID 67768782) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate
PubChem CID67768782
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Namemethyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate
SMILESCCCCc1nc2ccccc2n1Cc1ccc(OCCC2CCCCC2C(=O)OC)cc1
InChIInChI=1S/C28H36N2O3/c1-3-4-13-27-29-25-11-7-8-12-26(25)30(27)20-21-14-16-23(17-15-21)33-19-18-22-9-5-6-10-24(22)28(31)32-2/h7-8,11-12,14-17,22,24H,3-6,9-10,13,18-20H2,1-2H3
InChIKeyJUCHKMJPIILJGB-UHFFFAOYSA-N
XLogP6.18
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

3-[1-[(4-propoxyphenyl)methyl]benzimidazol-2-yl]propan-1-ol
CID 3827854
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
2-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]cyclopentane-1-carboxylic acid
CID 15284923
N-[5-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide
CID 16994651
1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166
N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981893
2-[2-[(2-butylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetamide
CID 46784668
N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374
1-benzyl-2-propylbenzimidazole
CID 764560
(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124824788
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate (CID 67768782) is methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate is CCCCc1nc2ccccc2n1Cc1ccc(OCCC2CCCCC2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate?
The InChIKey is JUCHKMJPIILJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-3-4-13-27-29-25-11-7-8-12-26(25)30(27)20-21-14-16-23(17-15-21)33-19-18-22-9-5-6-10-24(22)28(31)32-2/h7-8,11-12,14-17,22,24H,3-6,9-10,13,18-20H2,1-2H3.
What are the key properties of methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate?
methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate has a molecular weight of 448.61 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67768782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).