[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate

C21H22N2O4 — CID 9140880

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCC[C@H](NC(=O)COC(=O)COc1ccc(C#N)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H22N2O4/c1-3-19(17-8-4-15(2)5-9-17)23-20(24)13-27-21(25)14-26-18-10-6-16(12-22)7-11-18/h4-11,19H,3,13-14H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyIWOUYVWSFBLMEG-IBGZPJMESA-N
MW366.42 g/mol
LogP3.06
Rot. Bonds8

About [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 9140880) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
PubChem CID9140880
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCC[C@H](NC(=O)COC(=O)COc1ccc(C#N)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H22N2O4/c1-3-19(17-8-4-15(2)5-9-17)23-20(24)13-27-21(25)14-26-18-10-6-16(12-22)7-11-18/h4-11,19H,3,13-14H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyIWOUYVWSFBLMEG-IBGZPJMESA-N
XLogP3.06
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791342
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570677
2-(4-methoxyphenoxy)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8910299
4-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethoxy]benzamide
CID 7931267
2-(4-ethylphenoxy)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94843764
2-(4-fluorophenoxy)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 9296856
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814195
N-[(1S)-1-(4-methylphenyl)propyl]-2-phenoxyacetamide
CID 27754182
2-(4-methoxyphenoxy)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 46763951
2-methoxy-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 94014639
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514
[2-(butylamino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140972

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (CID 9140880) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is CC[C@H](NC(=O)COC(=O)COc1ccc(C#N)cc1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is IWOUYVWSFBLMEG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-19(17-8-4-15(2)5-9-17)23-20(24)13-27-21(25)14-26-18-10-6-16(12-22)7-11-18/h4-11,19H,3,13-14H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 366.42 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9140880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).