[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate

C21H23N5O3 — CID 23375160

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C21H23N5O3/c1-3-17-11-7-8-15(2)20(17)23-19(27)13-29-21(28)18(26-14-22-24-25-26)12-16-9-5-4-6-10-16/h4-11,14,18H,3,12-13H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyJXNOIHAORZUMJM-GOSISDBHSA-N
MW393.45 g/mol
LogP2.51
Rot. Bonds8

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate (PubChem CID 23375160) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
PubChem CID23375160
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C21H23N5O3/c1-3-17-11-7-8-15(2)20(17)23-19(27)13-29-21(28)18(26-14-22-24-25-26)12-16-9-5-4-6-10-16/h4-11,14,18H,3,12-13H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyJXNOIHAORZUMJM-GOSISDBHSA-N
XLogP2.51
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509980
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
N-(2-ethyl-6-methylphenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 864038
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 8753112
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2389381
(2R)-3-phenyl-N-prop-2-ynyl-2-(tetrazol-1-yl)propanamide
CID 94393857
N-hexyl-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 51229398
N-[1-(4-ethylphenyl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 51231474
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001
(2R)-N-benzhydryl-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 41096542
(2S)-N-[2-(2-fluorophenyl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 33195281
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 135818910

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate (CID 23375160) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate is CCc1cccc(C)c1NC(=O)COC(=O)[C@@H](Cc1ccccc1)n1cnnn1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The InChIKey is JXNOIHAORZUMJM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-17-11-7-8-15(2)20(17)23-19(27)13-29-21(28)18(26-14-22-24-25-26)12-16-9-5-4-6-10-16/h4-11,14,18H,3,12-13H2,1-2H3,(H,23,27)/t18-/m1/s1.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate has a molecular weight of 393.45 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 23375160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).