3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide

C16H18N6O — CID 168543868

IUPAC3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C16H18N6O/c1-21-4-6-22(7-5-21)15-3-2-13(16(19)23)8-14(15)20-11-12(9-17)10-18/h2-3,8,11,20H,4-7H2,1H3,(H2,19,23)
InChIKeyRTEYVTDRYWNJBR-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.88
Rot. Bonds4

About 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide

3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 168543868) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID168543868
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C16H18N6O/c1-21-4-6-22(7-5-21)15-3-2-13(16(19)23)8-14(15)20-11-12(9-17)10-18/h2-3,8,11,20H,4-7H2,1H3,(H2,19,23)
InChIKeyRTEYVTDRYWNJBR-UHFFFAOYSA-N
XLogP0.88
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 169358475
methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
CID 168543173
4-amino-3-(4-methylpiperazin-1-yl)benzamide
CID 55189987
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542836
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide
CID 168542826
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-cyano-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 168520629
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 168543868) is 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)cc2NC=C(C#N)C#N)CC1.
What is the InChIKey of 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RTEYVTDRYWNJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-21-4-6-22(7-5-21)15-3-2-13(16(19)23)8-14(15)20-11-12(9-17)10-18/h2-3,8,11,20H,4-7H2,1H3,(H2,19,23).
What are the key properties of 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide?
3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 310.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 168543868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).