methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate

C25H27N7O3 — CID 15231685

IUPACmethyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(C(=O)N(Cc2ccccc2)c2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H27N7O3/c1-3-4-10-22-26-15-21(31(22)16-19-11-13-20(14-12-19)24(34)35-2)23(33)32(25-27-29-30-28-25)17-18-8-6-5-7-9-18/h5-9,11-15H,3-4,10,16-17H2,1-2H3,(H,27,28,29,30)
InChIKeyXBNCBQFPAYWPEE-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.42
Rot. Bonds10

About methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate

methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate (PubChem CID 15231685) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate
PubChem CID15231685
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Namemethyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(C(=O)N(Cc2ccccc2)c2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H27N7O3/c1-3-4-10-22-26-15-21(31(22)16-19-11-13-20(14-12-19)24(34)35-2)23(33)32(25-27-29-30-28-25)17-18-8-6-5-7-9-18/h5-9,11-15H,3-4,10,16-17H2,1-2H3,(H,27,28,29,30)
InChIKeyXBNCBQFPAYWPEE-UHFFFAOYSA-N
XLogP3.42
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate (CID 15231685) is methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate is CCCCc1ncc(C(=O)N(Cc2ccccc2)c2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate?
The InChIKey is XBNCBQFPAYWPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-3-4-10-22-26-15-21(31(22)16-19-11-13-20(14-12-19)24(34)35-2)23(33)32(25-27-29-30-28-25)17-18-8-6-5-7-9-18/h5-9,11-15H,3-4,10,16-17H2,1-2H3,(H,27,28,29,30).
What are the key properties of methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate?
methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate has a molecular weight of 473.54 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 15231685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).