4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol

C26H34N2O3 — CID 45225637

IUPAC4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCCOc1ccccc1CN1CCN(Cc2ccc(C#CCCO)cc2)CC1CCO
InChIInChI=1S/C26H34N2O3/c1-2-31-26-9-4-3-8-24(26)20-28-16-15-27(21-25(28)14-18-30)19-23-12-10-22(11-13-23)7-5-6-17-29/h3-4,8-13,25,29-30H,2,6,14-21H2,1H3
InChIKeyBXDSWHWOSFYBRN-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.89
Rot. Bonds9

About 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol

4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol (PubChem CID 45225637) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
PubChem CID45225637
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCCOc1ccccc1CN1CCN(Cc2ccc(C#CCCO)cc2)CC1CCO
InChIInChI=1S/C26H34N2O3/c1-2-31-26-9-4-3-8-24(26)20-28-16-15-27(21-25(28)14-18-30)19-23-12-10-22(11-13-23)7-5-6-17-29/h3-4,8-13,25,29-30H,2,6,14-21H2,1H3
InChIKeyBXDSWHWOSFYBRN-UHFFFAOYSA-N
XLogP2.89
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol with MolForge

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Related Compounds

2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 51634123
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2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586619
2-[(2R)-4-[(2,6-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98572077
2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98588287
2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 98573467
2-[(2S)-4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
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2-[1-[(2-ethoxyphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
CID 45194245
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45190546
2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30733237
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol (CID 45225637) is 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol is CCOc1ccccc1CN1CCN(Cc2ccc(C#CCCO)cc2)CC1CCO.
What is the InChIKey of 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is BXDSWHWOSFYBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-2-31-26-9-4-3-8-24(26)20-28-16-15-27(21-25(28)14-18-30)19-23-12-10-22(11-13-23)7-5-6-17-29/h3-4,8-13,25,29-30H,2,6,14-21H2,1H3.
What are the key properties of 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol?
4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 422.57 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 45225637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).