2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile

C13H18N4O — CID 136542359

IUPAC2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCN2CCCOCC2)c1
InChIInChI=1S/C13H18N4O/c14-11-12-2-3-15-13(10-12)16-4-6-17-5-1-8-18-9-7-17/h2-3,10H,1,4-9H2,(H,15,16)
InChIKeyIZSJRSHZCFGPNG-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.09
Rot. Bonds4

About 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile

2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile (PubChem CID 136542359) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile
PubChem CID136542359
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCN2CCCOCC2)c1
InChIInChI=1S/C13H18N4O/c14-11-12-2-3-15-13(10-12)16-4-6-17-5-1-8-18-9-7-17/h2-3,10H,1,4-9H2,(H,15,16)
InChIKeyIZSJRSHZCFGPNG-UHFFFAOYSA-N
XLogP1.09
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile (CID 136542359) is 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile is N#Cc1ccnc(NCCN2CCCOCC2)c1.
What is the InChIKey of 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile?
The InChIKey is IZSJRSHZCFGPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-11-12-2-3-15-13(10-12)16-4-6-17-5-1-8-18-9-7-17/h2-3,10H,1,4-9H2,(H,15,16).
What are the key properties of 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile?
2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 136542359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).