2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile

C21H26N4O2 — CID 98771608

IUPAC2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCOc1ccccc1CN1CCN(c2ncccc2C#N)C[C@H]1CCO
InChIInChI=1S/C21H26N4O2/c1-2-27-20-8-4-3-6-18(20)15-24-11-12-25(16-19(24)9-13-26)21-17(14-22)7-5-10-23-21/h3-8,10,19,26H,2,9,11-13,15-16H2,1H3/t19-/m1/s1
InChIKeyDHMLHECOQXDINQ-LJQANCHMSA-N
MW366.47 g/mol
LogP2.43
Rot. Bonds7

About 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 98771608) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID98771608
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCOc1ccccc1CN1CCN(c2ncccc2C#N)C[C@H]1CCO
InChIInChI=1S/C21H26N4O2/c1-2-27-20-8-4-3-6-18(20)15-24-11-12-25(16-19(24)9-13-26)21-17(14-22)7-5-10-23-21/h3-8,10,19,26H,2,9,11-13,15-16H2,1H3/t19-/m1/s1
InChIKeyDHMLHECOQXDINQ-LJQANCHMSA-N
XLogP2.43
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-4-(3-chloro-2-pyridinyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 95861594
2-[(3S)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 95867165
2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 56883754
2-[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 98769642
2-[4-(2-aminopyrimidin-4-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 56903348
2-[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 95870143
2-[1-[(2-ethoxyphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
CID 45194245
2-[(2R)-4-(3-chloro-2-pyridinyl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98769675
2-[4-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228561
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45190546
2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228412
2-[(2R)-4-[(2,6-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98572077

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 98771608) is 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile is CCOc1ccccc1CN1CCN(c2ncccc2C#N)C[C@H]1CCO.
What is the InChIKey of 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is DHMLHECOQXDINQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-27-20-8-4-3-6-18(20)15-24-11-12-25(16-19(24)9-13-26)21-17(14-22)7-5-10-23-21/h3-8,10,19,26H,2,9,11-13,15-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 98771608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).