ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate

C24H29N5O2 — CID 30312316

IUPACethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2C2(Nc3ccc(C)cc3)CCC(C)CC2)cc1
InChIInChI=1S/C24H29N5O2/c1-4-31-22(30)19-7-11-21(12-8-19)29-23(26-27-28-29)24(15-13-18(3)14-16-24)25-20-9-5-17(2)6-10-20/h5-12,18,25H,4,13-16H2,1-3H3
InChIKeyVDHHYSLLUAFLIZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.66
Rot. Bonds6

About ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate

ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate (PubChem CID 30312316) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
PubChem CID30312316
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Nameethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2C2(Nc3ccc(C)cc3)CCC(C)CC2)cc1
InChIInChI=1S/C24H29N5O2/c1-4-31-22(30)19-7-11-21(12-8-19)29-23(26-27-28-29)24(15-13-18(3)14-16-24)25-20-9-5-17(2)6-10-20/h5-12,18,25H,4,13-16H2,1-3H3
InChIKeyVDHHYSLLUAFLIZ-UHFFFAOYSA-N
XLogP4.66
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312319
ethyl 4-[5-[4-methyl-1-(methylamino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312929
N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-4-methylaniline
CID 30312310
ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30312601
3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 3560575
4-methyl-N-[1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 40530101
ethyl 4-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313542
N-[1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-4-methoxyaniline
CID 30312378
ethyl 4-[5-(1-benzamidocyclohexyl)tetrazol-1-yl]benzoate
CID 30310329
ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30309882
ethyl 2-[[1-[1-(3-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]amino]acetate
CID 30312714
N,N-diethyl-4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexan-1-amine
CID 30314222

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate (CID 30312316) is ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nnnc2C2(Nc3ccc(C)cc3)CCC(C)CC2)cc1.
What is the InChIKey of ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate?
The InChIKey is VDHHYSLLUAFLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-4-31-22(30)19-7-11-21(12-8-19)29-23(26-27-28-29)24(15-13-18(3)14-16-24)25-20-9-5-17(2)6-10-20/h5-12,18,25H,4,13-16H2,1-3H3.
What are the key properties of ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate?
ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate has a molecular weight of 419.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 30312316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).