2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile

C17H18N4O — CID 168542090

IUPAC2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile
SMILESCC1CCN(C(=O)c2ccccc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C17H18N4O/c1-13-6-8-21(9-7-13)17(22)15-4-2-3-5-16(15)20-12-14(10-18)11-19/h2-5,12-13,20H,6-9H2,1H3
InChIKeyPZMOWWLZHICGLX-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.90
Rot. Bonds3

About 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile

2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile (PubChem CID 168542090) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile
PubChem CID168542090
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile
SMILESCC1CCN(C(=O)c2ccccc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C17H18N4O/c1-13-6-8-21(9-7-13)17(22)15-4-2-3-5-16(15)20-12-14(10-18)11-19/h2-5,12-13,20H,6-9H2,1H3
InChIKeyPZMOWWLZHICGLX-UHFFFAOYSA-N
XLogP2.90
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(pyrrolidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 47121471
2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168544630
2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607156
[2-(4-methylpiperidine-1-carbonyl)phenyl]thiourea
CID 169356775
4-methyl-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 566959
(2-hydrazinylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62235507
(3-methylpyrrolidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63108073
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 4939416
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-4-nitrobenzamide
CID 4939305
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-2,2-diphenylacetamide
CID 4939344
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-4-prop-2-enoxybenzamide
CID 4945241
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile (CID 168542090) is 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile is CC1CCN(C(=O)c2ccccc2NC=C(C#N)C#N)CC1.
What is the InChIKey of 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile?
The InChIKey is PZMOWWLZHICGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-13-6-8-21(9-7-13)17(22)15-4-2-3-5-16(15)20-12-14(10-18)11-19/h2-5,12-13,20H,6-9H2,1H3.
What are the key properties of 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile?
2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile has a molecular weight of 294.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).