(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide

C19H23BrN2O3 — CID 19631650

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)NC2CCCCCC2)cc1OC
InChIInChI=1S/C19H23BrN2O3/c1-24-17-10-13(16(20)11-18(17)25-2)9-14(12-21)19(23)22-15-7-5-3-4-6-8-15/h9-11,15H,3-8H2,1-2H3,(H,22,23)/b14-9+
InChIKeyIFHGXHUCCILKLO-NTEUORMPSA-N
MW407.31 g/mol
LogP4.21
Rot. Bonds5

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide (PubChem CID 19631650) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
PubChem CID19631650
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)NC2CCCCCC2)cc1OC
InChIInChI=1S/C19H23BrN2O3/c1-24-17-10-13(16(20)11-18(17)25-2)9-14(12-21)19(23)22-15-7-5-3-4-6-8-15/h9-11,15H,3-8H2,1-2H3,(H,22,23)/b14-9+
InChIKeyIFHGXHUCCILKLO-NTEUORMPSA-N
XLogP4.21
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 76871334
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 126195145
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 126195986
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8862474
2-cyano-N-cyclohexyl-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879755
(Z)-2-cyano-N-cyclohexyl-3-(2-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19183852
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide (CID 19631650) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide is COc1cc(Br)c(/C=C(\C#N)C(=O)NC2CCCCCC2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide?
The InChIKey is IFHGXHUCCILKLO-NTEUORMPSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-24-17-10-13(16(20)11-18(17)25-2)9-14(12-21)19(23)22-15-7-5-3-4-6-8-15/h9-11,15H,3-8H2,1-2H3,(H,22,23)/b14-9+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide has a molecular weight of 407.31 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide is sourced from PubChem (CID 19631650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).