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

C24H29N5O2 — CID 30312319

IUPACethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(Nc3ccc(C)cc3)CCC(C)CC2)c1
InChIInChI=1S/C24H29N5O2/c1-4-31-22(30)19-6-5-7-21(16-19)29-23(26-27-28-29)24(14-12-18(3)13-15-24)25-20-10-8-17(2)9-11-20/h5-11,16,18,25H,4,12-15H2,1-3H3
InChIKeyNVCUYKGUBAMPID-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.66
Rot. Bonds6

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

ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate (PubChem CID 30312319) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
PubChem CID30312319
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Nameethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(Nc3ccc(C)cc3)CCC(C)CC2)c1
InChIInChI=1S/C24H29N5O2/c1-4-31-22(30)19-6-5-7-21(16-19)29-23(26-27-28-29)24(14-12-18(3)13-15-24)25-20-10-8-17(2)9-11-20/h5-11,16,18,25H,4,12-15H2,1-3H3
InChIKeyNVCUYKGUBAMPID-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-[1-(3,5-dimethylanilino)-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30312601
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
N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-4-methylaniline
CID 30312310
ethyl 2-[[1-[1-(3-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]amino]acetate
CID 30312714
3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 3560575
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
2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 50812217

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate (CID 30312319) is ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nnnc2C2(Nc3ccc(C)cc3)CCC(C)CC2)c1.
What is the InChIKey of ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate?
The InChIKey is NVCUYKGUBAMPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-4-31-22(30)19-6-5-7-21(16-19)29-23(26-27-28-29)24(14-12-18(3)13-15-24)25-20-10-8-17(2)9-11-20/h5-11,16,18,25H,4,12-15H2,1-3H3.
What are the key properties of ethyl 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate?
ethyl 3-[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 3-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 30312319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).