2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide

C15H18N2O2 — CID 4816639

IUPAC2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCC(C)CCOc1ccc(C=C(C#N)C(N)=O)cc1
InChIInChI=1S/C15H18N2O2/c1-11(2)7-8-19-14-5-3-12(4-6-14)9-13(10-16)15(17)18/h3-6,9,11H,7-8H2,1-2H3,(H2,17,18)
InChIKeyZSCGMCRYOQOHND-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.50
Rot. Bonds6

About 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide

2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 4816639) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
PubChem CID4816639
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCC(C)CCOc1ccc(C=C(C#N)C(N)=O)cc1
InChIInChI=1S/C15H18N2O2/c1-11(2)7-8-19-14-5-3-12(4-6-14)9-13(10-16)15(17)18/h3-6,9,11H,7-8H2,1-2H3,(H2,17,18)
InChIKeyZSCGMCRYOQOHND-UHFFFAOYSA-N
XLogP2.50
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.50
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

methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
CID 52532242
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
(Z)-2-cyano-3-[4-(3-methylbutoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 78786079
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 2343392
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4809578
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144927693
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
CID 153371349
2-(4-chlorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 4643696
2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3922167

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 4816639) is 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide is CC(C)CCOc1ccc(C=C(C#N)C(N)=O)cc1.
What is the InChIKey of 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
The InChIKey is ZSCGMCRYOQOHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(2)7-8-19-14-5-3-12(4-6-14)9-13(10-16)15(17)18/h3-6,9,11H,7-8H2,1-2H3,(H2,17,18).
What are the key properties of 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 258.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 4816639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).