(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide

C17H22N2O — CID 7745635

IUPAC(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H22N2O/c1-4-5-10-19-17(20)16(12-18)11-14-6-8-15(9-7-14)13(2)3/h6-9,11,13H,4-5,10H2,1-3H3,(H,19,20)/b16-11+
InChIKeyOIZQTOMPSDZZMB-LFIBNONCSA-N
MW270.38 g/mol
LogP3.63
Rot. Bonds6

About (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 7745635) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID7745635
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H22N2O/c1-4-5-10-19-17(20)16(12-18)11-14-6-8-15(9-7-14)13(2)3/h6-9,11,13H,4-5,10H2,1-3H3,(H,19,20)/b16-11+
InChIKeyOIZQTOMPSDZZMB-LFIBNONCSA-N
XLogP3.63
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 19217508
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 5020774
(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 787972
N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
CID 75940898
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 7745635) is (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is OIZQTOMPSDZZMB-LFIBNONCSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-5-10-19-17(20)16(12-18)11-14-6-8-15(9-7-14)13(2)3/h6-9,11,13H,4-5,10H2,1-3H3,(H,19,20)/b16-11+.
What are the key properties of (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 270.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 7745635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).