(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide

C18H24N2O2 — CID 19175711

IUPAC(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)N(CC)CC)cc1
InChIInChI=1S/C18H24N2O2/c1-4-7-12-22-17-10-8-15(9-11-17)13-16(14-19)18(21)20(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3/b16-13+
InChIKeyJHVSFLWKXUHAIR-DTQAZKPQSA-N
MW300.40 g/mol
LogP3.64
Rot. Bonds8

About (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide

(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide (PubChem CID 19175711) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
PubChem CID19175711
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)N(CC)CC)cc1
InChIInChI=1S/C18H24N2O2/c1-4-7-12-22-17-10-8-15(9-11-17)13-16(14-19)18(21)20(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3/b16-13+
InChIKeyJHVSFLWKXUHAIR-DTQAZKPQSA-N
XLogP3.64
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
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

(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N,N-diethylprop-2-enamide
CID 2314698
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
(E)-3-(4-butoxyphenyl)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 19175266
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
CID 52532242

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide?
The IUPAC name of (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide (CID 19175711) is (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide is CCCCOc1ccc(/C=C(\C#N)C(=O)N(CC)CC)cc1.
What is the InChIKey of (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide?
The InChIKey is JHVSFLWKXUHAIR-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-7-12-22-17-10-8-15(9-11-17)13-16(14-19)18(21)20(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3/b16-13+.
What are the key properties of (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide?
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide has a molecular weight of 300.40 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide is sourced from PubChem (CID 19175711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).