2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile

C19H22ClN5O — CID 168542836

IUPAC2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
SMILESCC(C)CC(=O)N1CCN(c2ccc(Cl)cc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C19H22ClN5O/c1-14(2)9-19(26)25-7-5-24(6-8-25)18-4-3-16(20)10-17(18)23-13-15(11-21)12-22/h3-4,10,13-14,23H,5-9H2,1-2H3
InChIKeyLYYAPWHMBULZMT-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.38
Rot. Bonds5

About 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile

2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile (PubChem CID 168542836) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
PubChem CID168542836
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC Name2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
SMILESCC(C)CC(=O)N1CCN(c2ccc(Cl)cc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C19H22ClN5O/c1-14(2)9-19(26)25-7-5-24(6-8-25)18-4-3-16(20)10-17(18)23-13-15(11-21)12-22/h3-4,10,13-14,23H,5-9H2,1-2H3
InChIKeyLYYAPWHMBULZMT-UHFFFAOYSA-N
XLogP3.38
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169339178
N-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 25239469
dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate
CID 168569771
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]formamide
CID 168653889
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbutanamide
CID 17066063
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
N-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]formamide
CID 168653528
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile
CID 133305607
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile (CID 168542836) is 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile is CC(C)CC(=O)N1CCN(c2ccc(Cl)cc2NC=C(C#N)C#N)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
The InChIKey is LYYAPWHMBULZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O/c1-14(2)9-19(26)25-7-5-24(6-8-25)18-4-3-16(20)10-17(18)23-13-15(11-21)12-22/h3-4,10,13-14,23H,5-9H2,1-2H3.
What are the key properties of 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile has a molecular weight of 371.87 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).