methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate

C30H33N3O4 — CID 67564925

IUPACmethyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
SMILESCCCCc1nc2c(C)ccc(C(=O)OC)c2n1-c1ccc(-c2ccccc2NCC(=O)OCC)cc1
InChIInChI=1S/C30H33N3O4/c1-5-7-12-26-32-28-20(3)13-18-24(30(35)36-4)29(28)33(26)22-16-14-21(15-17-22)23-10-8-9-11-25(23)31-19-27(34)37-6-2/h8-11,13-18,31H,5-7,12,19H2,1-4H3
InChIKeyVKGZARVHWPTSIQ-UHFFFAOYSA-N
MW499.61 g/mol
LogP6.11
Rot. Bonds10

About methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate

methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate (PubChem CID 67564925) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
PubChem CID67564925
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Namemethyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
SMILESCCCCc1nc2c(C)ccc(C(=O)OC)c2n1-c1ccc(-c2ccccc2NCC(=O)OCC)cc1
InChIInChI=1S/C30H33N3O4/c1-5-7-12-26-32-28-20(3)13-18-24(30(35)36-4)29(28)33(26)22-16-14-21(15-17-22)23-10-8-9-11-25(23)31-19-27(34)37-6-2/h8-11,13-18,31H,5-7,12,19H2,1-4H3
InChIKeyVKGZARVHWPTSIQ-UHFFFAOYSA-N
XLogP6.11
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
CID 67616092
methyl 2-[4-(5,6,7-trimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoate
CID 150114158
methyl 2-(ethylamino)-7-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylate
CID 67579642
2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67573422
methyl 2-[4-(6-bromo-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoate
CID 67713987
2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 15069341
2-[4-(2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoic acid
CID 151403557
2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573224
methyl 2-(2-phenylanilino)acetate
CID 28569437
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate
CID 174363693
methyl 2-ethoxy-7-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylate
CID 67579318

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate (CID 67564925) is methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate is CCCCc1nc2c(C)ccc(C(=O)OC)c2n1-c1ccc(-c2ccccc2NCC(=O)OCC)cc1.
What is the InChIKey of methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate?
The InChIKey is VKGZARVHWPTSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-5-7-12-26-32-28-20(3)13-18-24(30(35)36-4)29(28)33(26)22-16-14-21(15-17-22)23-10-8-9-11-25(23)31-19-27(34)37-6-2/h8-11,13-18,31H,5-7,12,19H2,1-4H3.
What are the key properties of methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate?
methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate is sourced from PubChem (CID 67564925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).