methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate

C30H26ClN3O2 — CID 71601280

IUPACmethyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc(N)c1Cl)n2CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26ClN3O2/c1-36-30(35)22-15-16-27-26(19-22)33-29(24-13-8-14-25(32)28(24)31)34(27)18-17-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-16,19,23H,17-18,32H2,1H3
InChIKeyLQHNYCHFJMAYPT-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.95
Rot. Bonds7

About methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate

methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate (PubChem CID 71601280) has the molecular formula C30H26ClN3O2 and a molecular weight of 496.01 g/mol. Its IUPAC name is methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
PubChem CID71601280
Molecular FormulaC30H26ClN3O2
Molecular Weight496.01 g/mol
Exact Mass495.17
IUPAC Namemethyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc(N)c1Cl)n2CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26ClN3O2/c1-36-30(35)22-15-16-27-26(19-22)33-29(24-13-8-14-25(32)28(24)31)34(27)18-17-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-16,19,23H,17-18,32H2,1H3
InChIKeyLQHNYCHFJMAYPT-UHFFFAOYSA-N
XLogP6.95
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 58217200
methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 71601188
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 71600787
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217254
methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 155599061
ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate (CID 71601280) is methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc(N)c1Cl)n2CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?
The InChIKey is LQHNYCHFJMAYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O2/c1-36-30(35)22-15-16-27-26(19-22)33-29(24-13-8-14-25(32)28(24)31)34(27)18-17-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-16,19,23H,17-18,32H2,1H3.
What are the key properties of methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?
methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 71601280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).