(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide

C18H23BrN2O — CID 2360376

IUPAC(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1ccccc1Br
InChIInChI=1S/C18H23BrN2O/c1-2-3-4-5-6-9-12-21-18(22)16(14-20)13-15-10-7-8-11-17(15)19/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,21,22)/b16-13+
InChIKeyQUHZJSYIECNMRV-DTQAZKPQSA-N
MW363.30 g/mol
LogP4.83
Rot. Bonds9

About (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide

(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide (PubChem CID 2360376) has the molecular formula C18H23BrN2O and a molecular weight of 363.30 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
PubChem CID2360376
Molecular FormulaC18H23BrN2O
Molecular Weight363.30 g/mol
Exact Mass362.10
IUPAC Name(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1ccccc1Br
InChIInChI=1S/C18H23BrN2O/c1-2-3-4-5-6-9-12-21-18(22)16(14-20)13-15-10-7-8-11-17(15)19/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,21,22)/b16-13+
InChIKeyQUHZJSYIECNMRV-DTQAZKPQSA-N
XLogP4.83
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.83
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)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011
3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3437484
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
CID 6031417
(E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide
CID 71546808
(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 6220064
(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 19183825
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 76871365

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide (CID 2360376) is (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide is CCCCCCCCNC(=O)/C(C#N)=C/c1ccccc1Br.
What is the InChIKey of (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide?
The InChIKey is QUHZJSYIECNMRV-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H23BrN2O/c1-2-3-4-5-6-9-12-21-18(22)16(14-20)13-15-10-7-8-11-17(15)19/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,21,22)/b16-13+.
What are the key properties of (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide?
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide has a molecular weight of 363.30 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide is sourced from PubChem (CID 2360376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).