4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile

C13H18N4O — CID 55205409

IUPAC4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CCCN(CCO)CC2)ccn1
InChIInChI=1S/C13H18N4O/c14-11-12-10-13(2-3-15-12)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2
InChIKeyPSENXIDPEIUCMN-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.46
Rot. Bonds3

About 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile

4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile (PubChem CID 55205409) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
PubChem CID55205409
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CCCN(CCO)CC2)ccn1
InChIInChI=1S/C13H18N4O/c14-11-12-10-13(2-3-15-12)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2
InChIKeyPSENXIDPEIUCMN-UHFFFAOYSA-N
XLogP0.46
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile (CID 55205409) is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile is N#Cc1cc(N2CCCN(CCO)CC2)ccn1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The InChIKey is PSENXIDPEIUCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-11-12-10-13(2-3-15-12)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2.
What are the key properties of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 55205409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).