(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide

C17H22N2O2 — CID 19206765

IUPAC(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)NC(C)CC
InChIInChI=1S/C17H22N2O2/c1-4-10-21-16-9-7-6-8-14(16)11-15(12-18)17(20)19-13(3)5-2/h6-9,11,13H,4-5,10H2,1-3H3,(H,19,20)/b15-11+
InChIKeySWKDSTNGFAAMQG-RVDMUPIBSA-N
MW286.38 g/mol
LogP3.30
Rot. Bonds7

About (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide

(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide (PubChem CID 19206765) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
PubChem CID19206765
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)NC(C)CC
InChIInChI=1S/C17H22N2O2/c1-4-10-21-16-9-7-6-8-14(16)11-15(12-18)17(20)19-13(3)5-2/h6-9,11,13H,4-5,10H2,1-3H3,(H,19,20)/b15-11+
InChIKeySWKDSTNGFAAMQG-RVDMUPIBSA-N
XLogP3.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
(E)-2-cyano-N-cyclohexyl-3-(2-propoxyphenyl)prop-2-enamide
CID 19206616
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966999
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
N-[(2R)-butan-2-yl]-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988811
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19229123
(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206724

Frequently Asked Questions

What is the IUPAC name of (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide (CID 19206765) is (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide is CCCOc1ccccc1/C=C(\C#N)C(=O)NC(C)CC.
What is the InChIKey of (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide?
The InChIKey is SWKDSTNGFAAMQG-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-10-21-16-9-7-6-8-14(16)11-15(12-18)17(20)19-13(3)5-2/h6-9,11,13H,4-5,10H2,1-3H3,(H,19,20)/b15-11+.
What are the key properties of (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide?
(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide has a molecular weight of 286.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19206765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).