ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate

C20H27N5O4 — CID 30311323

IUPACethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(N(C)C(=O)OCC)CCCCC2)c1
InChIInChI=1S/C20H27N5O4/c1-4-28-17(26)15-10-9-11-16(14-15)25-18(21-22-23-25)20(12-7-6-8-13-20)24(3)19(27)29-5-2/h9-11,14H,4-8,12-13H2,1-3H3
InChIKeyXLIZVWHCHDUOEL-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.09
Rot. Bonds6

About ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate

ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate (PubChem CID 30311323) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate
PubChem CID30311323
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nameethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(N(C)C(=O)OCC)CCCCC2)c1
InChIInChI=1S/C20H27N5O4/c1-4-28-17(26)15-10-9-11-16(14-15)25-18(21-22-23-25)20(12-7-6-8-13-20)24(3)19(27)29-5-2/h9-11,14H,4-8,12-13H2,1-3H3
InChIKeyXLIZVWHCHDUOEL-UHFFFAOYSA-N
XLogP3.09
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate with MolForge

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Related Compounds

ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313546
ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30309882
ethyl N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-N-methylcarbamate
CID 30313837
ethyl 4-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313542
N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]cyclohexyl]-N-methylpropanamide
CID 30311028
ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30312601
ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312319
ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate
CID 30314325
ethyl N-[1-[1-(2-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-N-methylcarbamate
CID 30313814
phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate
CID 30311398
N-methyl-N-[1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]acetamide
CID 30310828
N,N-diethyl-1-[1-(3-methoxyphenyl)tetrazol-5-yl]cyclohexan-1-amine
CID 30311781

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate (CID 30311323) is ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nnnc2C2(N(C)C(=O)OCC)CCCCC2)c1.
What is the InChIKey of ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate?
The InChIKey is XLIZVWHCHDUOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-4-28-17(26)15-10-9-11-16(14-15)25-18(21-22-23-25)20(12-7-6-8-13-20)24(3)19(27)29-5-2/h9-11,14H,4-8,12-13H2,1-3H3.
What are the key properties of ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate?
ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate has a molecular weight of 401.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 30311323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).