2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile

C16H17N5O — CID 168544438

IUPAC2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
SMILESCC(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C16H17N5O/c1-13(22)20-6-8-21(9-7-20)16-4-2-15(3-5-16)19-12-14(10-17)11-18/h2-5,12,19H,6-9H2,1H3
InChIKeyGBKNTMMJJAQGDL-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.70
Rot. Bonds3

About 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile

2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile (PubChem CID 168544438) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
PubChem CID168544438
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
SMILESCC(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C16H17N5O/c1-13(22)20-6-8-21(9-7-20)16-4-2-15(3-5-16)19-12-14(10-17)11-18/h2-5,12,19H,6-9H2,1H3
InChIKeyGBKNTMMJJAQGDL-UHFFFAOYSA-N
XLogP1.70
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
CID 168544756
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109
2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
CID 168543439
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile
CID 168544130
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile (CID 168544438) is 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile is CC(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2)CC1.
What is the InChIKey of 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile?
The InChIKey is GBKNTMMJJAQGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-13(22)20-6-8-21(9-7-20)16-4-2-15(3-5-16)19-12-14(10-17)11-18/h2-5,12,19H,6-9H2,1H3.
What are the key properties of 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile?
2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile has a molecular weight of 295.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).