2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol

C21H28N2O3 — CID 71944651

IUPAC2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol
SMILESCCOc1ccccc1N1CCN(Cc2cc(C)cc(OC)c2O)CC1
InChIInChI=1S/C21H28N2O3/c1-4-26-19-8-6-5-7-18(19)23-11-9-22(10-12-23)15-17-13-16(2)14-20(25-3)21(17)24/h5-8,13-14,24H,4,9-12,15H2,1-3H3
InChIKeyJFJKHXXAUYYVLX-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.43
Rot. Bonds6

About 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol (PubChem CID 71944651) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol
PubChem CID71944651
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol
SMILESCCOc1ccccc1N1CCN(Cc2cc(C)cc(OC)c2O)CC1
InChIInChI=1S/C21H28N2O3/c1-4-26-19-8-6-5-7-18(19)23-11-9-22(10-12-23)15-17-13-16(2)14-20(25-3)21(17)24/h5-8,13-14,24H,4,9-12,15H2,1-3H3
InChIKeyJFJKHXXAUYYVLX-UHFFFAOYSA-N
XLogP3.43
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 1376813
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-ethoxyphenyl)piperazine
CID 1240306
6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 4816117
4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 754014
2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 2095519
1-(2-ethoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 2846107
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3435768
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
1-(2-ethoxyphenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71678171
2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol
CID 2491619
1-(2-ethoxyphenyl)-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine
CID 1376192
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol (CID 71944651) is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol is CCOc1ccccc1N1CCN(Cc2cc(C)cc(OC)c2O)CC1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol?
The InChIKey is JFJKHXXAUYYVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-26-19-8-6-5-7-18(19)23-11-9-22(10-12-23)15-17-13-16(2)14-20(25-3)21(17)24/h5-8,13-14,24H,4,9-12,15H2,1-3H3.
What are the key properties of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol?
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol has a molecular weight of 356.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol is sourced from PubChem (CID 71944651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).