2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile

C17H17N5O — CID 168607889

IUPAC2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(NC(C#N)=C(C#N)C#N)ccc1N1CCCCC1
InChIInChI=1S/C17H17N5O/c1-23-17-9-14(21-15(12-20)13(10-18)11-19)5-6-16(17)22-7-3-2-4-8-22/h5-6,9,21H,2-4,7-8H2,1H3
InChIKeyVWWBKJKXPXNWOO-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.92
Rot. Bonds4

About 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile

2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168607889) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168607889
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(NC(C#N)=C(C#N)C#N)ccc1N1CCCCC1
InChIInChI=1S/C17H17N5O/c1-23-17-9-14(21-15(12-20)13(10-18)11-19)5-6-16(17)22-7-3-2-4-8-22/h5-6,9,21H,2-4,7-8H2,1H3
InChIKeyVWWBKJKXPXNWOO-UHFFFAOYSA-N
XLogP2.92
TPSA95.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608546
2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168609719
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
2-cyano-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 168524286
1-(3-methoxy-4-piperidin-1-ylphenyl)-3-(4-pyridin-4-yloxyphenyl)urea
CID 10387293
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610309
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168608663
2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610084
2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607250
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine
CID 84754178

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile (CID 168607889) is 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile is COc1cc(NC(C#N)=C(C#N)C#N)ccc1N1CCCCC1.
What is the InChIKey of 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is VWWBKJKXPXNWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-23-17-9-14(21-15(12-20)13(10-18)11-19)5-6-16(17)22-7-3-2-4-8-22/h5-6,9,21H,2-4,7-8H2,1H3.
What are the key properties of 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).