methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate

C28H32N4O3 — CID 58217289

IUPACmethyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCCCCn1c(-c2cccc3[nH]c(=O)n(CCC4=CCCCC4)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C28H32N4O3/c1-3-4-16-31-24-14-13-20(27(33)35-2)18-23(24)29-26(31)21-11-8-12-22-25(21)32(28(34)30-22)17-15-19-9-6-5-7-10-19/h8-9,11-14,18H,3-7,10,15-17H2,1-2H3,(H,30,34)
InChIKeyCHRRMONKLBRPEN-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.82
Rot. Bonds8

About methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate

methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 58217289) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
PubChem CID58217289
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Namemethyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCCCCn1c(-c2cccc3[nH]c(=O)n(CCC4=CCCCC4)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C28H32N4O3/c1-3-4-16-31-24-14-13-20(27(33)35-2)18-23(24)29-26(31)21-11-8-12-22-25(21)32(28(34)30-22)17-15-19-9-6-5-7-10-19/h8-9,11-14,18H,3-7,10,15-17H2,1-2H3,(H,30,34)
InChIKeyCHRRMONKLBRPEN-UHFFFAOYSA-N
XLogP5.82
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 102301179
methyl 1-cyclopentyl-2-[3-(2-methoxyethyl)-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217250
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate
CID 58217413
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate
CID 142306477
methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 157061438
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazol-2-one
CID 82084909
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217254
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422

Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate (CID 58217289) is methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate is CCCCn1c(-c2cccc3[nH]c(=O)n(CCC4=CCCCC4)c23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is CHRRMONKLBRPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-3-4-16-31-24-14-13-20(27(33)35-2)18-23(24)29-26(31)21-11-8-12-22-25(21)32(28(34)30-22)17-15-19-9-6-5-7-10-19/h8-9,11-14,18H,3-7,10,15-17H2,1-2H3,(H,30,34).
What are the key properties of methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate?
methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).