methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate

C26H29N7O3 — CID 139628193

IUPACmethyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(C(=O)N(Cc2ccccc2C)c2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H29N7O3/c1-4-5-10-23-27-15-22(32(23)16-19-11-13-20(14-12-19)25(35)36-3)24(34)33(26-28-30-31-29-26)17-21-9-7-6-8-18(21)2/h6-9,11-15H,4-5,10,16-17H2,1-3H3,(H,28,29,30,31)
InChIKeyMBICQEPXNPPFQK-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.73
Rot. Bonds10

About methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate (PubChem CID 139628193) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate
PubChem CID139628193
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Namemethyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(C(=O)N(Cc2ccccc2C)c2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H29N7O3/c1-4-5-10-23-27-15-22(32(23)16-19-11-13-20(14-12-19)25(35)36-3)24(34)33(26-28-30-31-29-26)17-21-9-7-6-8-18(21)2/h6-9,11-15H,4-5,10,16-17H2,1-3H3,(H,28,29,30,31)
InChIKeyMBICQEPXNPPFQK-UHFFFAOYSA-N
XLogP3.73
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate
CID 15231685
methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate
CID 139628176
4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 139628262
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
methyl 4-[[2-chloro-5-(2H-tetrazol-5-ylcarbamoyl)imidazol-1-yl]methyl]benzoate
CID 139628268
2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid
CID 139628222
1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one
CID 160767876
4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218990
2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide
CID 87219089
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19919840
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate (CID 139628193) is methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(C(=O)N(Cc2ccccc2C)c2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is MBICQEPXNPPFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-4-5-10-23-27-15-22(32(23)16-19-11-13-20(14-12-19)25(35)36-3)24(34)33(26-28-30-31-29-26)17-21-9-7-6-8-18(21)2/h6-9,11-15H,4-5,10,16-17H2,1-3H3,(H,28,29,30,31).
What are the key properties of methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 487.56 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 139628193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).