2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid

C18H26N2O5 — CID 54848345

IUPAC2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCOc1cc(CN2CCNC(=O)C2CC(=O)O)ccc1OCC(C)C
InChIInChI=1S/C18H26N2O5/c1-12(2)11-25-15-5-4-13(8-16(15)24-3)10-20-7-6-19-18(23)14(20)9-17(21)22/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyYMVXVLBLUGIHGX-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.51
Rot. Bonds8

About 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 54848345) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID54848345
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCOc1cc(CN2CCNC(=O)C2CC(=O)O)ccc1OCC(C)C
InChIInChI=1S/C18H26N2O5/c1-12(2)11-25-15-5-4-13(8-16(15)24-3)10-20-7-6-19-18(23)14(20)9-17(21)22/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyYMVXVLBLUGIHGX-UHFFFAOYSA-N
XLogP1.51
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848549
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 95723144
2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 115529673
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45224138
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
CID 95727216
2-[1-[[4-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 115525652
2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
N,N-diethyl-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727326
2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848213
5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 74235412
2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848078

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (CID 54848345) is 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is COc1cc(CN2CCNC(=O)C2CC(=O)O)ccc1OCC(C)C.
What is the InChIKey of 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is YMVXVLBLUGIHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-12(2)11-25-15-5-4-13(8-16(15)24-3)10-20-7-6-19-18(23)14(20)9-17(21)22/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 54848345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).