[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

C18H23N5O3 — CID 2567320

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESCCN(C(=O)COC(=O)c1cccc(-n2cnnn2)c1)C1CCCCC1
InChIInChI=1S/C18H23N5O3/c1-2-22(15-8-4-3-5-9-15)17(24)12-26-18(25)14-7-6-10-16(11-14)23-13-19-20-21-23/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3
InChIKeyVTRQMMCCQYJDOF-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.00
Rot. Bonds6

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (PubChem CID 2567320) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
PubChem CID2567320
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESCCN(C(=O)COC(=O)c1cccc(-n2cnnn2)c1)C1CCCCC1
InChIInChI=1S/C18H23N5O3/c1-2-22(15-8-4-3-5-9-15)17(24)12-26-18(25)14-7-6-10-16(11-14)23-13-19-20-21-23/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3
InChIKeyVTRQMMCCQYJDOF-UHFFFAOYSA-N
XLogP2.00
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-[[4-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 2355810
Phenacyl 2-(tetrazol-1-yl)benzoate
CID 9109824
Methyl 3-(1H-tetrazol-1-yl)benzoate
CID 830989
Propan-2-yl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 9503432
2-(4-Fluorophenyl)-2-oxoethyl 3-(1H-tetrazol-1-yl)benzoate
CID 16514762
[1-(3-Acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 16615029
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080237
[1-(3-Chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080722
[1-(2-Fluoroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 25162093
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate
CID 135697682
[2-Oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 4-(tetrazol-1-yl)benzoate
CID 4831935
(1-Oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18080804

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (CID 2567320) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is CCN(C(=O)COC(=O)c1cccc(-n2cnnn2)c1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is VTRQMMCCQYJDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-2-22(15-8-4-3-5-9-15)17(24)12-26-18(25)14-7-6-10-16(11-14)23-13-19-20-21-23/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 357.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2567320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).