(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide

C17H22N2O2 — CID 6534011

IUPAC(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCCCCCNC(=O)/C(C#N)=C/c1ccccc1OC
InChIInChI=1S/C17H22N2O2/c1-3-4-5-8-11-19-17(20)15(13-18)12-14-9-6-7-10-16(14)21-2/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,20)/b15-12+
InChIKeyIIWRKOKLEIYEMU-NTCAYCPXSA-N
MW286.38 g/mol
LogP3.30
Rot. Bonds8

About (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 6534011) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID6534011
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCCCCCNC(=O)/C(C#N)=C/c1ccccc1OC
InChIInChI=1S/C17H22N2O2/c1-3-4-5-8-11-19-17(20)15(13-18)12-14-9-6-7-10-16(14)21-2/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,20)/b15-12+
InChIKeyIIWRKOKLEIYEMU-NTCAYCPXSA-N
XLogP3.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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': '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)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(Z)-2-cyano-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124626592
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19175490
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-propylprop-2-enamide
CID 19183544
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(E)-2-cyano-3-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 126201597
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 7912298
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide (CID 6534011) is (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide is CCCCCCNC(=O)/C(C#N)=C/c1ccccc1OC.
What is the InChIKey of (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is IIWRKOKLEIYEMU-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-4-5-8-11-19-17(20)15(13-18)12-14-9-6-7-10-16(14)21-2/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,20)/b15-12+.
What are the key properties of (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 286.38 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6534011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).