2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol

C19H32N2O3 — CID 112540189

IUPAC2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol
SMILESCCCCOc1ccc(C(CO)N2CCN(C)CC2)cc1OCC
InChIInChI=1S/C19H32N2O3/c1-4-6-13-24-18-8-7-16(14-19(18)23-5-2)17(15-22)21-11-9-20(3)10-12-21/h7-8,14,17,22H,4-6,9-13,15H2,1-3H3
InChIKeyJNQDMAHVARXJCM-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.55
Rot. Bonds9

About 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol

2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol (PubChem CID 112540189) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol
PubChem CID112540189
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol
SMILESCCCCOc1ccc(C(CO)N2CCN(C)CC2)cc1OCC
InChIInChI=1S/C19H32N2O3/c1-4-6-13-24-18-8-7-16(14-19(18)23-5-2)17(15-22)21-11-9-20(3)10-12-21/h7-8,14,17,22H,4-6,9-13,15H2,1-3H3
InChIKeyJNQDMAHVARXJCM-UHFFFAOYSA-N
XLogP2.55
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxy-3-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)ethanol
CID 83979609
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540186
1-(4-butoxy-3-ethoxyphenyl)butan-1-ol
CID 83952160
2-ethoxy-4-(2-hydroxy-1-piperazin-1-ylethyl)phenol
CID 61054508
2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanol
CID 116860268
2-(4-ethylphenyl)-2-(4-methylpiperazin-1-yl)ethanol
CID 82086942
2-(2,4-dimethylpiperazin-1-yl)-2-(3-ethoxy-4-propoxyphenyl)ethanamine
CID 83979135
2-(3-butoxy-4-methoxyphenyl)-2-(2-methylpiperazin-1-yl)ethanol
CID 83979306
(2R)-2-amino-2-(4-butoxy-3-ethoxyphenyl)acetic acid
CID 7139571
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methylpiperazin-1-yl)ethanol
CID 83979284
2-(3-bromo-4-propoxyphenyl)-2-piperazin-1-ylethanol
CID 83979796
(2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate
CID 7139568

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol?
The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol (CID 112540189) is 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol.
What is the SMILES notation for 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol?
The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol is CCCCOc1ccc(C(CO)N2CCN(C)CC2)cc1OCC.
What is the InChIKey of 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol?
The InChIKey is JNQDMAHVARXJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-4-6-13-24-18-8-7-16(14-19(18)23-5-2)17(15-22)21-11-9-20(3)10-12-21/h7-8,14,17,22H,4-6,9-13,15H2,1-3H3.
What are the key properties of 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol?
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol has a molecular weight of 336.48 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol is sourced from PubChem (CID 112540189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).