ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate

C23H25N5O3 — CID 30310329

IUPACethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2C2(NC(=O)c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C23H25N5O3/c1-2-31-21(30)18-11-13-19(14-12-18)28-22(25-26-27-28)23(15-7-4-8-16-23)24-20(29)17-9-5-3-6-10-17/h3,5-6,9-14H,2,4,7-8,15-16H2,1H3,(H,24,29)
InChIKeyNMWFSKDXPARETE-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.43
Rot. Bonds6

About ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate

ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate (PubChem CID 30310329) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate
PubChem CID30310329
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Nameethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2C2(NC(=O)c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C23H25N5O3/c1-2-31-21(30)18-11-13-19(14-12-18)28-22(25-26-27-28)23(15-7-4-8-16-23)24-20(29)17-9-5-3-6-10-17/h3,5-6,9-14H,2,4,7-8,15-16H2,1H3,(H,24,29)
InChIKeyNMWFSKDXPARETE-UHFFFAOYSA-N
XLogP3.43
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[1-(2-methylphenyl)tetrazol-5-yl]cyclohexyl]benzamide
CID 30310310
ethyl 4-[5-[4-methyl-1-(methylamino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312929
N-[1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]cyclohexyl]benzamide
CID 30310326
ethyl 4-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313542
ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312316
ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30309882
N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]acetamide
CID 30310198
ethyl 2-[[1-[1-(3-chlorophenyl)tetrazol-5-yl]cyclohexyl]amino]acetate
CID 53297705
N-[1-[1-(3-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]benzamide
CID 30312897
ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate
CID 41068641
ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate
CID 30311323
ethyl 2-[[1-[1-(2-methoxyphenyl)tetrazol-5-yl]cyclohexyl]amino]acetate
CID 30310135

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate (CID 30310329) is ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nnnc2C2(NC(=O)c3ccccc3)CCCCC2)cc1.
What is the InChIKey of ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate?
The InChIKey is NMWFSKDXPARETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-2-31-21(30)18-11-13-19(14-12-18)28-22(25-26-27-28)23(15-7-4-8-16-23)24-20(29)17-9-5-3-6-10-17/h3,5-6,9-14H,2,4,7-8,15-16H2,1H3,(H,24,29).
What are the key properties of ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate?
ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate has a molecular weight of 419.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate is sourced from PubChem (CID 30310329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).