N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide

C18H25N3O — CID 4806187

IUPACN-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1
InChIInChI=1S/C18H25N3O/c1-4-7-12-20-18(22)16(14-19)13-15-8-10-17(11-9-15)21(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3,(H,20,22)
InChIKeyQWRSICYUWFUFCB-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.36
Rot. Bonds8

About N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide

N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide (PubChem CID 4806187) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
PubChem CID4806187
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC NameN-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1
InChIInChI=1S/C18H25N3O/c1-4-7-12-20-18(22)16(14-19)13-15-8-10-17(11-9-15)21(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3,(H,20,22)
InChIKeyQWRSICYUWFUFCB-UHFFFAOYSA-N
XLogP3.36
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide
CID 166868620
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372
2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 78055991
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide?
The IUPAC name of N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide (CID 4806187) is N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide?
The canonical SMILES for N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide is CCCCNC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1.
What is the InChIKey of N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide?
The InChIKey is QWRSICYUWFUFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-4-7-12-20-18(22)16(14-19)13-15-8-10-17(11-9-15)21(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3,(H,20,22).
What are the key properties of N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide?
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide has a molecular weight of 299.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 4806187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).