2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

C26H33FN2O4 — CID 22263622

IUPAC2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCC(C)COC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C26H33FN2O4/c1-18(2)16-33-26(31)23-7-5-6-8-24(23)32-17-25(30)29-14-19(3)28(13-20(29)4)15-21-9-11-22(27)12-10-21/h5-12,18-20H,13-17H2,1-4H3
InChIKeySUDWXPFLWIJPDQ-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.14
Rot. Bonds8

About 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 22263622) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID22263622
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCC(C)COC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C26H33FN2O4/c1-18(2)16-33-26(31)23-7-5-6-8-24(23)32-17-25(30)29-14-19(3)28(13-20(29)4)15-21-9-11-22(27)12-10-21/h5-12,18-20H,13-17H2,1-4H3
InChIKeySUDWXPFLWIJPDQ-UHFFFAOYSA-N
XLogP4.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylhexyl 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69298570
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-sulfanylphenoxy)ethanone
CID 69298429
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 22264756
1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one
CID 54267041
2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69296933
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 54551285
5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 22265227
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-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264750

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (CID 22263622) is 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is CC(C)COC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is SUDWXPFLWIJPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-18(2)16-33-26(31)23-7-5-6-8-24(23)32-17-25(30)29-14-19(3)28(13-20(29)4)15-21-9-11-22(27)12-10-21/h5-12,18-20H,13-17H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 456.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 22263622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).