2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile

C18H21ClN6O — CID 169339178

IUPAC2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
SMILESCC(C)CC(=O)N1CCN(c2ccc(Cl)cc2NN=C(C#N)C#N)CC1
InChIInChI=1S/C18H21ClN6O/c1-13(2)9-18(26)25-7-5-24(6-8-25)17-4-3-14(19)10-16(17)23-22-15(11-20)12-21/h3-4,10,13,23H,5-9H2,1-2H3
InChIKeySVVBBVVBSWNYAR-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.85
Rot. Bonds5

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

2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339178) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339178
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC Name2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
SMILESCC(C)CC(=O)N1CCN(c2ccc(Cl)cc2NN=C(C#N)C#N)CC1
InChIInChI=1S/C18H21ClN6O/c1-13(2)9-18(26)25-7-5-24(6-8-25)17-4-3-14(19)10-16(17)23-22-15(11-20)12-21/h3-4,10,13,23H,5-9H2,1-2H3
InChIKeySVVBBVVBSWNYAR-UHFFFAOYSA-N
XLogP2.85
TPSA95.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542836
N-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 25239469
2-[(5-chloro-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile
CID 169339155
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]-3-methylbutanamide
CID 17066063
2-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542812
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
4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169338216
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]formamide
CID 168653889
N-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]formamide
CID 168653528

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile (CID 169339178) is 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile is CC(C)CC(=O)N1CCN(c2ccc(Cl)cc2NN=C(C#N)C#N)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is SVVBBVVBSWNYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O/c1-13(2)9-18(26)25-7-5-24(6-8-25)17-4-3-14(19)10-16(17)23-22-15(11-20)12-21/h3-4,10,13,23H,5-9H2,1-2H3.
What are the key properties of 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile?
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 372.86 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).