2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile

C21H26N4O3 — CID 56883754

IUPAC2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(CN2CCN(c3ncccc3C#N)CC2CCO)cc(OC)c1
InChIInChI=1S/C21H26N4O3/c1-27-19-10-16(11-20(12-19)28-2)14-24-7-8-25(15-18(24)5-9-26)21-17(13-22)4-3-6-23-21/h3-4,6,10-12,18,26H,5,7-9,14-15H2,1-2H3
InChIKeyNASHDHYAEHAPAC-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.04
Rot. Bonds7

About 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 56883754) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID56883754
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(CN2CCN(c3ncccc3C#N)CC2CCO)cc(OC)c1
InChIInChI=1S/C21H26N4O3/c1-27-19-10-16(11-20(12-19)28-2)14-24-7-8-25(15-18(24)5-9-26)21-17(13-22)4-3-6-23-21/h3-4,6,10-12,18,26H,5,7-9,14-15H2,1-2H3
InChIKeyNASHDHYAEHAPAC-UHFFFAOYSA-N
XLogP2.04
TPSA81.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 56883754) is 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile is COc1cc(CN2CCN(c3ncccc3C#N)CC2CCO)cc(OC)c1.
What is the InChIKey of 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NASHDHYAEHAPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-19-10-16(11-20(12-19)28-2)14-24-7-8-25(15-18(24)5-9-26)21-17(13-22)4-3-6-23-21/h3-4,6,10-12,18,26H,5,7-9,14-15H2,1-2H3.
What are the key properties of 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 382.46 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56883754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).