2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile

C25H38N2O — CID 78055991

IUPAC2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
SMILESCCCCCCCCCCCCN(CC)c1ccc(C=C(C#N)C(C)=O)cc1
InChIInChI=1S/C25H38N2O/c1-4-6-7-8-9-10-11-12-13-14-19-27(5-2)25-17-15-23(16-18-25)20-24(21-26)22(3)28/h15-18,20H,4-14,19H2,1-3H3
InChIKeyWCNJQBNOMBKFOV-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.93
Rot. Bonds15

About 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile

2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile (PubChem CID 78055991) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
PubChem CID78055991
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
SMILESCCCCCCCCCCCCN(CC)c1ccc(C=C(C#N)C(C)=O)cc1
InChIInChI=1S/C25H38N2O/c1-4-6-7-8-9-10-11-12-13-14-19-27(5-2)25-17-15-23(16-18-25)20-24(21-26)22(3)28/h15-18,20H,4-14,19H2,1-3H3
InChIKeyWCNJQBNOMBKFOV-UHFFFAOYSA-N
XLogP6.93
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.93
H-Bond Donors ≤ 50
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

butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
bis[4-[decyl(ethyl)amino]phenyl]methanone
CID 150764383
(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 159021108
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
CID 153371349
4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10301848
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile (CID 78055991) is 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile is CCCCCCCCCCCCN(CC)c1ccc(C=C(C#N)C(C)=O)cc1.
What is the InChIKey of 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
The InChIKey is WCNJQBNOMBKFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-4-6-7-8-9-10-11-12-13-14-19-27(5-2)25-17-15-23(16-18-25)20-24(21-26)22(3)28/h15-18,20H,4-14,19H2,1-3H3.
What are the key properties of 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile has a molecular weight of 382.59 g/mol, XLogP of 6.93, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 78055991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).