1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone

C22H28N2O4 — CID 30677145

IUPAC1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone
SMILESCCN1CCN(Cc2c(O)ccc(C(=O)Cc3ccccc3OC)c2O)CC1
InChIInChI=1S/C22H28N2O4/c1-3-23-10-12-24(13-11-23)15-18-19(25)9-8-17(22(18)27)20(26)14-16-6-4-5-7-21(16)28-2/h4-9,25,27H,3,10-15H2,1-2H3
InChIKeySGGZHTCAGMDNAB-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.67
Rot. Bonds7

About 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone

1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone (PubChem CID 30677145) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone
PubChem CID30677145
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone
SMILESCCN1CCN(Cc2c(O)ccc(C(=O)Cc3ccccc3OC)c2O)CC1
InChIInChI=1S/C22H28N2O4/c1-3-23-10-12-24(13-11-23)15-18-19(25)9-8-17(22(18)27)20(26)14-16-6-4-5-7-21(16)28-2/h4-9,25,27H,3,10-15H2,1-2H3
InChIKeySGGZHTCAGMDNAB-UHFFFAOYSA-N
XLogP2.67
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]-2-(2-methoxyphenyl)ethanone
CID 30858822
1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-phenylethanone
CID 30858765
2-hydroxy-3-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 150707382
2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438
(4-ethylpiperazin-1-yl)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 163328426
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362
1-(2-chlorophenyl)-2-(2-methoxyphenyl)ethanone
CID 61077883
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371435
2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol
CID 57098465
1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenyl)ethane-1,2-dione
CID 94285171
N-benzyl-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 858309
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone (CID 30677145) is 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone is CCN1CCN(Cc2c(O)ccc(C(=O)Cc3ccccc3OC)c2O)CC1.
What is the InChIKey of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is SGGZHTCAGMDNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-23-10-12-24(13-11-23)15-18-19(25)9-8-17(22(18)27)20(26)14-16-6-4-5-7-21(16)28-2/h4-9,25,27H,3,10-15H2,1-2H3.
What are the key properties of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone?
1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 384.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 30677145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).