(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C17H22N4O — CID 112979462

IUPAC(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C17H22N4O/c1-19(2)16-6-4-14(5-7-16)12-15(13-18)17(22)21-10-8-20(3)9-11-21/h4-7,12H,8-11H2,1-3H3/b15-12+
InChIKeyQHJHRVBOQCPUPT-NTCAYCPXSA-N
MW298.39 g/mol
LogP1.43
Rot. Bonds3

About (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 112979462) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID112979462
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C17H22N4O/c1-19(2)16-6-4-14(5-7-16)12-15(13-18)17(22)21-10-8-20(3)9-11-21/h4-7,12H,8-11H2,1-3H3/b15-12+
InChIKeyQHJHRVBOQCPUPT-NTCAYCPXSA-N
XLogP1.43
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4244992
(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979455
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979489
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 112979462) is (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CN1CCN(C(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is QHJHRVBOQCPUPT-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H22N4O/c1-19(2)16-6-4-14(5-7-16)12-15(13-18)17(22)21-10-8-20(3)9-11-21/h4-7,12H,8-11H2,1-3H3/b15-12+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 298.39 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 112979462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).