ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate

C25H31N5O2 — CID 30312601

IUPACethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(Nc3cc(C)cc(C)c3)CCC(C)CC2)c1
InChIInChI=1S/C25H31N5O2/c1-5-32-23(31)20-7-6-8-22(16-20)30-24(27-28-29-30)25(11-9-17(2)10-12-25)26-21-14-18(3)13-19(4)15-21/h6-8,13-17,26H,5,9-12H2,1-4H3
InChIKeyJRDXQLKOZBKPGE-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.97
Rot. Bonds6

About ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate

ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate (PubChem CID 30312601) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate
PubChem CID30312601
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Nameethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(Nc3cc(C)cc(C)c3)CCC(C)CC2)c1
InChIInChI=1S/C25H31N5O2/c1-5-32-23(31)20-7-6-8-22(16-20)30-24(27-28-29-30)25(11-9-17(2)10-12-25)26-21-14-18(3)13-19(4)15-21/h6-8,13-17,26H,5,9-12H2,1-4H3
InChIKeyJRDXQLKOZBKPGE-UHFFFAOYSA-N
XLogP4.97
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.97
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-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312316
ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30309882
ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313546
ethyl 3-[5-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate
CID 30314325
ethyl 4-[5-[4-methyl-1-(methylamino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312929
ethyl 2-[[1-[1-(3-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]amino]acetate
CID 30312714
N-[1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-4-methoxyaniline
CID 30312378
N-[1-[1-(3-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]benzamide
CID 30312897
3,5-dimethyl-N-[1-(1-phenyltetrazol-5-yl)cyclohexyl]aniline
CID 30310073
2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 50812217
ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate
CID 30311323

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate (CID 30312601) is ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nnnc2C2(Nc3cc(C)cc(C)c3)CCC(C)CC2)c1.
What is the InChIKey of ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
The InChIKey is JRDXQLKOZBKPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-5-32-23(31)20-7-6-8-22(16-20)30-24(27-28-29-30)25(11-9-17(2)10-12-25)26-21-14-18(3)13-19(4)15-21/h6-8,13-17,26H,5,9-12H2,1-4H3.
What are the key properties of ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate has a molecular weight of 433.56 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 30312601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).