ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate

C25H29N5O3 — CID 30313546

IUPACethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(N(C)C(=O)c3ccccc3)CCC(C)CC2)c1
InChIInChI=1S/C25H29N5O3/c1-4-33-23(32)20-11-8-12-21(17-20)30-24(26-27-28-30)25(15-13-18(2)14-16-25)29(3)22(31)19-9-6-5-7-10-19/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyQQHGRMHZYINOEY-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.02
Rot. Bonds6

About ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate

ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate (PubChem CID 30313546) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
PubChem CID30313546
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nameethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nnnc2C2(N(C)C(=O)c3ccccc3)CCC(C)CC2)c1
InChIInChI=1S/C25H29N5O3/c1-4-33-23(32)20-11-8-12-21(17-20)30-24(26-27-28-30)25(15-13-18(2)14-16-25)29(3)22(31)19-9-6-5-7-10-19/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyQQHGRMHZYINOEY-UHFFFAOYSA-N
XLogP4.02
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313542
N-methyl-N-[4-methyl-1-(1-phenyltetrazol-5-yl)cyclohexyl]benzamide
CID 30313521
N-[1-[1-(3-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-N-methylbenzamide
CID 30313565
ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate
CID 30311323
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-(4-methyl-1-morpholin-4-ylcyclohexyl)tetrazol-1-yl]benzoate
CID 30314325
ethyl N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-N-methylcarbamate
CID 30313837
ethyl N-[1-[1-(2-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-N-methylcarbamate
CID 30313814
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2-methoxy-N-methylacetamide
CID 30313505
methyl 2-[5-[1-[methoxycarbonyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313787
N-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]acetamide
CID 30313406

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate (CID 30313546) is ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nnnc2C2(N(C)C(=O)c3ccccc3)CCC(C)CC2)c1.
What is the InChIKey of ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
The InChIKey is QQHGRMHZYINOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-4-33-23(32)20-11-8-12-21(17-20)30-24(26-27-28-30)25(15-13-18(2)14-16-25)29(3)22(31)19-9-6-5-7-10-19/h5-12,17-18H,4,13-16H2,1-3H3.
What are the key properties of ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate has a molecular weight of 447.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 30313546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).