2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile

C21H22ClN5 — CID 73346133

IUPAC2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile
SMILESN#Cc1cc(C#N)c(NCCC2CCN(Cc3ccccc3)CC2)nc1Cl
InChIInChI=1S/C21H22ClN5/c22-20-18(13-23)12-19(14-24)21(26-20)25-9-6-16-7-10-27(11-8-16)15-17-4-2-1-3-5-17/h1-5,12,16H,6-11,15H2,(H,25,26)
InChIKeyKPKNMUAGNOEDIE-UHFFFAOYSA-N
MW379.90 g/mol
LogP4.19
Rot. Bonds6

About 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile

2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile (PubChem CID 73346133) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile
PubChem CID73346133
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile
SMILESN#Cc1cc(C#N)c(NCCC2CCN(Cc3ccccc3)CC2)nc1Cl
InChIInChI=1S/C21H22ClN5/c22-20-18(13-23)12-19(14-24)21(26-20)25-9-6-16-7-10-27(11-8-16)15-17-4-2-1-3-5-17/h1-5,12,16H,6-11,15H2,(H,25,26)
InChIKeyKPKNMUAGNOEDIE-UHFFFAOYSA-N
XLogP4.19
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile?
The IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile (CID 73346133) is 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile is N#Cc1cc(C#N)c(NCCC2CCN(Cc3ccccc3)CC2)nc1Cl.
What is the InChIKey of 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile?
The InChIKey is KPKNMUAGNOEDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c22-20-18(13-23)12-19(14-24)21(26-20)25-9-6-16-7-10-27(11-8-16)15-17-4-2-1-3-5-17/h1-5,12,16H,6-11,15H2,(H,25,26).
What are the key properties of 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile?
2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile has a molecular weight of 379.90 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-chloropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 73346133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).