3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

C15H21ClN2O3 — CID 104818946

IUPAC3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1cccc(Cl)c1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H21ClN2O3/c1-21-14-4-2-3-13(16)12(14)11-18-9-7-17(8-10-18)6-5-15(19)20/h2-4H,5-11H2,1H3,(H,19,20)
InChIKeyDXSUDYJLPYZGAU-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.94
Rot. Bonds6

About 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 104818946) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID104818946
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1cccc(Cl)c1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H21ClN2O3/c1-21-14-4-2-3-13(16)12(14)11-18-9-7-17(8-10-18)6-5-15(19)20/h2-4H,5-11H2,1H3,(H,19,20)
InChIKeyDXSUDYJLPYZGAU-UHFFFAOYSA-N
XLogP1.94
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 104818988
(2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97160455
3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046252
3-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]propanoic acid
CID 119921488
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 104819008
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
CID 104816509
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
[4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate
CID 157330337

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (CID 104818946) is 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is COc1cccc(Cl)c1CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is DXSUDYJLPYZGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-21-14-4-2-3-13(16)12(14)11-18-9-7-17(8-10-18)6-5-15(19)20/h2-4H,5-11H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 312.80 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 104818946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).