2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile

C18H20ClN5O — CID 168542831

IUPAC2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
SMILESCCCC(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2Cl)CC1
InChIInChI=1S/C18H20ClN5O/c1-2-3-18(25)24-8-6-23(7-9-24)17-5-4-15(10-16(17)19)22-13-14(11-20)12-21/h4-5,10,13,22H,2-3,6-9H2,1H3
InChIKeyRYKBKASPAXVXHK-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.13
Rot. Bonds5

About 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile

2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile (PubChem CID 168542831) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
PubChem CID168542831
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
SMILESCCCC(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2Cl)CC1
InChIInChI=1S/C18H20ClN5O/c1-2-3-18(25)24-8-6-23(7-9-24)17-5-4-15(10-16(17)19)22-13-14(11-20)12-21/h4-5,10,13,22H,2-3,6-9H2,1H3
InChIKeyRYKBKASPAXVXHK-UHFFFAOYSA-N
XLogP3.13
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.13
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-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 894959
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one
CID 168583526
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 1092657
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542836
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]pentanamide
CID 168543326
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile (CID 168542831) is 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile is CCCC(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2Cl)CC1.
What is the InChIKey of 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile?
The InChIKey is RYKBKASPAXVXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-2-3-18(25)24-8-6-23(7-9-24)17-5-4-15(10-16(17)19)22-13-14(11-20)12-21/h4-5,10,13,22H,2-3,6-9H2,1H3.
What are the key properties of 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile?
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile has a molecular weight of 357.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).