2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile

C17H16ClN5 — CID 168607225

IUPAC2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCN(c2c(Cl)cccc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C17H16ClN5/c1-12-5-7-23(8-6-12)17-14(18)3-2-4-15(17)22-16(11-21)13(9-19)10-20/h2-4,12,22H,5-8H2,1H3
InChIKeyFVACINBYDXKTTR-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.81
Rot. Bonds3

About 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607225) has the molecular formula C17H16ClN5 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607225
Molecular FormulaC17H16ClN5
Molecular Weight325.80 g/mol
Exact Mass325.11
IUPAC Name2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCN(c2c(Cl)cccc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C17H16ClN5/c1-12-5-7-23(8-6-12)17-14(18)3-2-4-15(17)22-16(11-21)13(9-19)10-20/h2-4,12,22H,5-8H2,1H3
InChIKeyFVACINBYDXKTTR-UHFFFAOYSA-N
XLogP3.81
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607225) is 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile is CC1CCN(c2c(Cl)cccc2NC(C#N)=C(C#N)C#N)CC1.
What is the InChIKey of 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is FVACINBYDXKTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5/c1-12-5-7-23(8-6-12)17-14(18)3-2-4-15(17)22-16(11-21)13(9-19)10-20/h2-4,12,22H,5-8H2,1H3.
What are the key properties of 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 325.80 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).