ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate

C21H29N5O3 — CID 30314325

IUPACethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(N3CCOCC3)CCC(C)CC2)c1
InChIInChI=1S/C21H29N5O3/c1-3-29-19(27)17-5-4-6-18(15-17)26-20(22-23-24-26)21(9-7-16(2)8-10-21)25-11-13-28-14-12-25/h4-6,15-16H,3,7-14H2,1-2H3
InChIKeyIBXLGMNSRLYSHP-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.58
Rot. Bonds5

About ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate

ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate (PubChem CID 30314325) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate
PubChem CID30314325
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nameethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(N3CCOCC3)CCC(C)CC2)c1
InChIInChI=1S/C21H29N5O3/c1-3-29-19(27)17-5-4-6-18(15-17)26-20(22-23-24-26)21(9-7-16(2)8-10-21)25-11-13-28-14-12-25/h4-6,15-16H,3,7-14H2,1-2H3
InChIKeyIBXLGMNSRLYSHP-UHFFFAOYSA-N
XLogP2.58
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313546
ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312319
ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30312601
ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate
CID 30311323
ethyl 4-[5-[4-methyl-1-(methylamino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312929
ethyl 4-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313542
ethyl 2-[[1-[1-(3-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]amino]acetate
CID 30312714
ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30309882
1-(2,6-dimethylphenyl)-5-(4-methyl-1-pyrrolidin-1-ylcyclohexyl)tetrazole
CID 30313940
ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312316
4-[4-tert-butyl-1-[1-(2-methylphenyl)tetrazol-5-yl]cyclohexyl]morpholine
CID 50812567
[3-(5-methyltetrazol-1-yl)phenyl]-morpholin-4-ylmethanone
CID 56763218

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate (CID 30314325) is ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nnnc2C2(N3CCOCC3)CCC(C)CC2)c1.
What is the InChIKey of ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate?
The InChIKey is IBXLGMNSRLYSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-3-29-19(27)17-5-4-6-18(15-17)26-20(22-23-24-26)21(9-7-16(2)8-10-21)25-11-13-28-14-12-25/h4-6,15-16H,3,7-14H2,1-2H3.
What are the key properties of ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate?
ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate has a molecular weight of 399.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate is sourced from PubChem (CID 30314325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).