[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate

C19H26N2O4 — CID 100764800

IUPAC[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate
SMILESCCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)cc1C#N
InChIInChI=1S/C19H26N2O4/c1-6-9-24-19(5,11-13(2)3)18(23)21-17-8-7-16(25-14(4)22)10-15(17)12-20/h7-8,10,13H,6,9,11H2,1-5H3,(H,21,23)/t19-/m0/s1
InChIKeyKTTVHTHUAOLPBA-IBGZPJMESA-N
MW346.43 g/mol
LogP3.65
Rot. Bonds8

About [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate

[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate (PubChem CID 100764800) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate
PubChem CID100764800
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate
SMILESCCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)cc1C#N
InChIInChI=1S/C19H26N2O4/c1-6-9-24-19(5,11-13(2)3)18(23)21-17-8-7-16(25-14(4)22)10-15(17)12-20/h7-8,10,13H,6,9,11H2,1-5H3,(H,21,23)/t19-/m0/s1
InChIKeyKTTVHTHUAOLPBA-IBGZPJMESA-N
XLogP3.65
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.65
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

(2S)-N-(2-cyano-4-propoxyphenyl)-2,4-dimethyl-2-propoxypentanamide
CID 100764757
[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100765356
N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxybutanamide
CID 133204049
[3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate
CID 100754622
[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate
CID 133205500
N-(4-butan-2-yloxy-2-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 133230037
(2S)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-ethoxy-2,4-dimethylpentanamide
CID 100759844
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100766555
(2S)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxypentanamide
CID 100765089
N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide
CID 133205364
N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide
CID 133205403
(2R)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 100765993

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate?
The IUPAC name of [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate (CID 100764800) is [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate.
What is the SMILES notation for [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate?
The canonical SMILES for [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate is CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)cc1C#N.
What is the InChIKey of [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate?
The InChIKey is KTTVHTHUAOLPBA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N2O4/c1-6-9-24-19(5,11-13(2)3)18(23)21-17-8-7-16(25-14(4)22)10-15(17)12-20/h7-8,10,13H,6,9,11H2,1-5H3,(H,21,23)/t19-/m0/s1.
What are the key properties of [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate?
[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate has a molecular weight of 346.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate is sourced from PubChem (CID 100764800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).