2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile

C17H17N5 — CID 168542047

IUPAC2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCCCCC2)c(C#N)c1
InChIInChI=1S/C17H17N5/c18-10-14(11-19)13-21-16-5-6-17(15(9-16)12-20)22-7-3-1-2-4-8-22/h5-6,9,13,21H,1-4,7-8H2
InChIKeyWQFKXEGOSIENKK-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.28
Rot. Bonds3

About 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile

2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile (PubChem CID 168542047) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
PubChem CID168542047
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCCCCC2)c(C#N)c1
InChIInChI=1S/C17H17N5/c18-10-14(11-19)13-21-16-5-6-17(15(9-16)12-20)22-7-3-1-2-4-8-22/h5-6,9,13,21H,1-4,7-8H2
InChIKeyWQFKXEGOSIENKK-UHFFFAOYSA-N
XLogP3.28
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.28
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-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543127
2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
CID 168544220
2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
CID 168545093
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-(azetidin-1-yl)-5-formylbenzonitrile
CID 126980598
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
CID 146248928

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile (CID 168542047) is 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(N2CCCCCC2)c(C#N)c1.
What is the InChIKey of 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile?
The InChIKey is WQFKXEGOSIENKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c18-10-14(11-19)13-21-16-5-6-17(15(9-16)12-20)22-7-3-1-2-4-8-22/h5-6,9,13,21H,1-4,7-8H2.
What are the key properties of 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile?
2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile has a molecular weight of 291.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).