2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C27H37FN2O4 — CID 69299328

IUPAC2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCCCCOCc1ccc(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c(OC)c1
InChIInChI=1S/C27H37FN2O4/c1-5-6-13-33-18-23-9-12-25(26(14-23)32-4)34-19-27(31)30-16-20(2)29(15-21(30)3)17-22-7-10-24(28)11-8-22/h7-12,14,20-21H,5-6,13,15-19H2,1-4H3/t20-,21+/m1/s1
InChIKeyHDKWYOOFOZTGFR-RTWAWAEBSA-N
MW472.60 g/mol
LogP4.65
Rot. Bonds11

About 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 69299328) has the molecular formula C27H37FN2O4 and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID69299328
Molecular FormulaC27H37FN2O4
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCCCCOCc1ccc(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c(OC)c1
InChIInChI=1S/C27H37FN2O4/c1-5-6-13-33-18-23-9-12-25(26(14-23)32-4)34-19-27(31)30-16-20(2)29(15-21(30)3)17-22-7-10-24(28)11-8-22/h7-12,14,20-21H,5-6,13,15-19H2,1-4H3/t20-,21+/m1/s1
InChIKeyHDKWYOOFOZTGFR-RTWAWAEBSA-N
XLogP4.65
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(hydroxymethyl)-2-methoxyphenoxy]ethanone
CID 54273953
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54306627
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-heptoxyphenoxy)ethanone
CID 69295616
2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298456
4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 54203853
2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde
CID 22264698
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299058
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
CID 22263746
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
2-(4-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 57157068

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 69299328) is 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CCCCOCc1ccc(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c(OC)c1.
What is the InChIKey of 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is HDKWYOOFOZTGFR-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H37FN2O4/c1-5-6-13-33-18-23-9-12-25(26(14-23)32-4)34-19-27(31)30-16-20(2)29(15-21(30)3)17-22-7-10-24(28)11-8-22/h7-12,14,20-21H,5-6,13,15-19H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 472.60 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butoxymethyl)-2-methoxyphenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 69299328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).