(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide

C20H28N2O — CID 2364647

IUPAC(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(C)cc1C
InChIInChI=1S/C20H28N2O/c1-4-5-6-7-8-9-12-22-20(23)19(15-21)14-18-11-10-16(2)13-17(18)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,23)/b19-14+
InChIKeyPOQKRGFBTMNSRI-XMHGGMMESA-N
MW312.46 g/mol
LogP4.69
Rot. Bonds9

About (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide

(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide (PubChem CID 2364647) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
PubChem CID2364647
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(C)cc1C
InChIInChI=1S/C20H28N2O/c1-4-5-6-7-8-9-12-22-20(23)19(15-21)14-18-11-10-16(2)13-17(18)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,23)/b19-14+
InChIKeyPOQKRGFBTMNSRI-XMHGGMMESA-N
XLogP4.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.69
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)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
CID 6031417
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19218149
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
(E)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enamide
CID 7967198

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide (CID 2364647) is (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide is CCCCCCCCNC(=O)/C(C#N)=C/c1ccc(C)cc1C.
What is the InChIKey of (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide?
The InChIKey is POQKRGFBTMNSRI-XMHGGMMESA-N. The full InChI is InChI=1S/C20H28N2O/c1-4-5-6-7-8-9-12-22-20(23)19(15-21)14-18-11-10-16(2)13-17(18)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,23)/b19-14+.
What are the key properties of (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide?
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide has a molecular weight of 312.46 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide is sourced from PubChem (CID 2364647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).