2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile

C14H13N5O — CID 168544486

IUPAC2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCNCC2=O)cc1
InChIInChI=1S/C14H13N5O/c15-7-11(8-16)9-18-12-1-3-13(4-2-12)19-6-5-17-10-14(19)20/h1-4,9,17-18H,5-6,10H2
InChIKeyRBZIIFUGDKBROB-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.97
Rot. Bonds3

About 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile

2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile (PubChem CID 168544486) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile
PubChem CID168544486
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCNCC2=O)cc1
InChIInChI=1S/C14H13N5O/c15-7-11(8-16)9-18-12-1-3-13(4-2-12)19-6-5-17-10-14(19)20/h1-4,9,17-18H,5-6,10H2
InChIKeyRBZIIFUGDKBROB-UHFFFAOYSA-N
XLogP0.97
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-iodophenyl)piperazin-2-one
CID 86225191
2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile
CID 168545575
ethane;1-(4-methylphenyl)piperazin-2-one
CID 142224264
1-(4-isocyanatophenyl)piperazin-2-one
CID 169355004
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
1-(4-methoxyphenyl)piperazin-2-one
CID 15400020
1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
CID 168544756
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
1-(4-propan-2-yloxyphenyl)piperazin-2-one
CID 64567030
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
1-phenyl-1,4-diazepan-2-one
CID 69457460

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile (CID 168544486) is 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(N2CCNCC2=O)cc1.
What is the InChIKey of 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile?
The InChIKey is RBZIIFUGDKBROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c15-7-11(8-16)9-18-12-1-3-13(4-2-12)19-6-5-17-10-14(19)20/h1-4,9,17-18H,5-6,10H2.
What are the key properties of 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile?
2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile has a molecular weight of 267.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).