[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate

C18H22N2O4 — CID 133205500

IUPAC[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate
SMILESCCCOC(C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1
InChIInChI=1S/C18H22N2O4/c1-4-9-23-18(3,14-5-6-14)17(22)20-16-8-7-15(24-12(2)21)10-13(16)11-19/h7-8,10,14H,4-6,9H2,1-3H3,(H,20,22)
InChIKeyAWNNRDARRRSRGM-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.02
Rot. Bonds7

About [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate

[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate (PubChem CID 133205500) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate
PubChem CID133205500
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate
SMILESCCCOC(C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1
InChIInChI=1S/C18H22N2O4/c1-4-9-23-18(3,14-5-6-14)17(22)20-16-8-7-15(24-12(2)21)10-13(16)11-19/h7-8,10,14H,4-6,9H2,1-3H3,(H,20,22)
InChIKeyAWNNRDARRRSRGM-UHFFFAOYSA-N
XLogP3.02
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.02
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

[3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate
CID 100763613
N-(2-cyano-4-ethoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205494
[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100765356
(2R)-N-(2-cyano-4-propan-2-yloxyphenyl)-2-cyclopropyl-2-ethoxypropanamide
CID 100763555
[2-cyano-4-[[(2R)-2-cyclopropyl-2-propoxypropanoyl]amino]phenyl] acetate
CID 100769018
[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100764800
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-ethoxypropanamide
CID 100763601
N-(3-cyano-4-propoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205489
N-(3-cyano-4-methoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205487
N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-methoxypropanamide
CID 133229957
(2S)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxypentanamide
CID 100765089
N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide
CID 133205364

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate?
The IUPAC name of [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate (CID 133205500) is [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate.
What is the SMILES notation for [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate?
The canonical SMILES for [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate is CCCOC(C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1.
What is the InChIKey of [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate?
The InChIKey is AWNNRDARRRSRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-9-23-18(3,14-5-6-14)17(22)20-16-8-7-15(24-12(2)21)10-13(16)11-19/h7-8,10,14H,4-6,9H2,1-3H3,(H,20,22).
What are the key properties of [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate?
[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate has a molecular weight of 330.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate is sourced from PubChem (CID 133205500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).