ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate

C23H27N5O3 — CID 30309882

IUPACethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(Nc3ccc(OC)cc3)CCCCC2)c1
InChIInChI=1S/C23H27N5O3/c1-3-31-21(29)17-8-7-9-19(16-17)28-22(25-26-27-28)23(14-5-4-6-15-23)24-18-10-12-20(30-2)13-11-18/h7-13,16,24H,3-6,14-15H2,1-2H3
InChIKeyCFRGGMYHQJSTIJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.12
Rot. Bonds7

About ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate

ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate (PubChem CID 30309882) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate
PubChem CID30309882
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Nameethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(Nc3ccc(OC)cc3)CCCCC2)c1
InChIInChI=1S/C23H27N5O3/c1-3-31-21(29)17-8-7-9-19(16-17)28-22(25-26-27-28)23(14-5-4-6-15-23)24-18-10-12-20(30-2)13-11-18/h7-13,16,24H,3-6,14-15H2,1-2H3
InChIKeyCFRGGMYHQJSTIJ-UHFFFAOYSA-N
XLogP4.12
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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
N-[1-[1-(3-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 30312108
N-[4-[[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]amino]phenyl]acetamide
CID 56691116
ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate
CID 30311323
ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate
CID 30310329
N-[1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-methoxyaniline
CID 30309876
3-methoxy-N-[1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 30309923
4-chloro-N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]aniline
CID 50812242
1-[1-(3-methoxyphenyl)tetrazol-5-yl]-N-propylcyclohexan-1-amine
CID 30311701
ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312316
ethyl 2-[[1-[1-(3-chlorophenyl)tetrazol-5-yl]cyclohexyl]amino]acetate
CID 53297705

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate (CID 30309882) is ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nnnc2C2(Nc3ccc(OC)cc3)CCCCC2)c1.
What is the InChIKey of ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate?
The InChIKey is CFRGGMYHQJSTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-31-21(29)17-8-7-9-19(16-17)28-22(25-26-27-28)23(14-5-4-6-15-23)24-18-10-12-20(30-2)13-11-18/h7-13,16,24H,3-6,14-15H2,1-2H3.
What are the key properties of ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate?
ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate has a molecular weight of 421.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 30309882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).