ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate

C28H29N7O2 — CID 19889586

IUPACethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate
SMILESCCCCc1nc2cccc(NC(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7O2/c1-3-5-13-25-29-23-11-8-12-24(30-28(36)37-4-2)26(23)35(25)18-19-14-16-20(17-15-19)21-9-6-7-10-22(21)27-31-33-34-32-27/h6-12,14-17H,3-5,13,18H2,1-2H3,(H,30,36)(H,31,32,33,34)
InChIKeyXJIPIAQVSOGLNQ-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.84
Rot. Bonds9

About ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate

ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate (PubChem CID 19889586) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate
PubChem CID19889586
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Nameethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate
SMILESCCCCc1nc2cccc(NC(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7O2/c1-3-5-13-25-29-23-11-8-12-24(30-28(36)37-4-2)26(23)35(25)18-19-14-16-20(17-15-19)21-9-6-7-10-22(21)27-31-33-34-32-27/h6-12,14-17H,3-5,13,18H2,1-2H3,(H,30,36)(H,31,32,33,34)
InChIKeyXJIPIAQVSOGLNQ-UHFFFAOYSA-N
XLogP5.84
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate?
The IUPAC name of ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate (CID 19889586) is ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate is CCCCc1nc2cccc(NC(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate?
The InChIKey is XJIPIAQVSOGLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-3-5-13-25-29-23-11-8-12-24(30-28(36)37-4-2)26(23)35(25)18-19-14-16-20(17-15-19)21-9-6-7-10-22(21)27-31-33-34-32-27/h6-12,14-17H,3-5,13,18H2,1-2H3,(H,30,36)(H,31,32,33,34).
What are the key properties of ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate?
ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate has a molecular weight of 495.59 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]carbamate is sourced from PubChem (CID 19889586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).