2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile

C18H17N5O — CID 168607156

IUPAC2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCN(C(=O)c2ccccc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C18H17N5O/c1-13-6-8-23(9-7-13)18(24)15-4-2-3-5-16(15)22-17(12-21)14(10-19)11-20/h2-5,13,22H,6-9H2,1H3
InChIKeyPQOVWIQPBIGWKZ-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.80
Rot. Bonds3

About 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile

2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607156) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607156
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCN(C(=O)c2ccccc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C18H17N5O/c1-13-6-8-23(9-7-13)18(24)15-4-2-3-5-16(15)22-17(12-21)14(10-19)11-20/h2-5,13,22H,6-9H2,1H3
InChIKeyPQOVWIQPBIGWKZ-UHFFFAOYSA-N
XLogP2.80
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.80
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-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168542090
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 4939416
[2-(4-methylpiperidine-1-carbonyl)phenyl]thiourea
CID 169356775
4-methyl-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 566959
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-4-nitrobenzamide
CID 4939305
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-2,2-diphenylacetamide
CID 4939344
4-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077257
3-amino-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]cyclohexane-1-carboxamide
CID 119711788
2-(4-methylphenoxy)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 4939349
(2-hydrazinylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62235507
2-(4-acetamidophenyl)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 87030997

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607156) is 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile is CC1CCN(C(=O)c2ccccc2NC(C#N)=C(C#N)C#N)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is PQOVWIQPBIGWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-13-6-8-23(9-7-13)18(24)15-4-2-3-5-16(15)22-17(12-21)14(10-19)11-20/h2-5,13,22H,6-9H2,1H3.
What are the key properties of 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 319.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).