[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate

C19H26N2O4 — CID 100766105

IUPAC[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate
SMILESCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1
InChIInChI=1S/C19H26N2O4/c1-5-7-10-19(4,24-11-6-2)18(23)21-16-8-9-17(25-14(3)22)15(12-16)13-20/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,23)/t19-/m0/s1
InChIKeyKPIJJWBQZHAYIJ-IBGZPJMESA-N
MW346.43 g/mol
LogP3.80
Rot. Bonds9

About [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate

[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate (PubChem CID 100766105) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate
PubChem CID100766105
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate
SMILESCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1
InChIInChI=1S/C19H26N2O4/c1-5-7-10-19(4,24-11-6-2)18(23)21-16-8-9-17(25-14(3)22)15(12-16)13-20/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,23)/t19-/m0/s1
InChIKeyKPIJJWBQZHAYIJ-IBGZPJMESA-N
XLogP3.80
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate
CID 100764380
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 133205355
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 133205393
(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
CID 100761338
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817
[2-cyano-4-[[(2R)-2-cyclopropyl-2-propoxypropanoyl]amino]phenyl] acetate
CID 100769018
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxypentanamide
CID 133204118
N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
CID 100763865
(2R)-N-(3-cyano-4-ethoxyphenyl)-2-methyl-2-propoxybutanamide
CID 100764215
(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764723
(2R)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764728

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate?
The IUPAC name of [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate (CID 100766105) is [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate.
What is the SMILES notation for [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate?
The canonical SMILES for [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate is CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1.
What is the InChIKey of [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate?
The InChIKey is KPIJJWBQZHAYIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N2O4/c1-5-7-10-19(4,24-11-6-2)18(23)21-16-8-9-17(25-14(3)22)15(12-16)13-20/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,23)/t19-/m0/s1.
What are the key properties of [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate?
[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate has a molecular weight of 346.43 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate is sourced from PubChem (CID 100766105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).