2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile

C18H20ClN5O — CID 168543218

IUPAC2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
SMILESCC(C)C(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2Cl)CC1
InChIInChI=1S/C18H20ClN5O/c1-13(2)18(25)24-7-5-23(6-8-24)17-4-3-15(9-16(17)19)22-12-14(10-20)11-21/h3-4,9,12-13,22H,5-8H2,1-2H3
InChIKeyVYAREAQEYGPLIN-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.99
Rot. Bonds4

About 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile

2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile (PubChem CID 168543218) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
PubChem CID168543218
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
SMILESCC(C)C(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2Cl)CC1
InChIInChI=1S/C18H20ClN5O/c1-13(2)18(25)24-7-5-23(6-8-24)17-4-3-15(9-16(17)19)22-12-14(10-20)11-21/h3-4,9,12-13,22H,5-8H2,1-2H3
InChIKeyVYAREAQEYGPLIN-UHFFFAOYSA-N
XLogP2.99
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.99
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'}

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Related Compounds

2-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542812
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 979626
3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 5116507
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,2-diphenylpropanamide
CID 3558891
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 4001436
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542836
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]formamide
CID 168653889
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 3953714

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile (CID 168543218) is 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile is CC(C)C(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2Cl)CC1.
What is the InChIKey of 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
The InChIKey is VYAREAQEYGPLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-13(2)18(25)24-7-5-23(6-8-24)17-4-3-15(9-16(17)19)22-12-14(10-20)11-21/h3-4,9,12-13,22H,5-8H2,1-2H3.
What are the key properties of 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile has a molecular weight of 357.85 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).