4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

C22H26N2O5 — CID 2051207

IUPAC4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCOc1ccc([C@H](C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-15(19-9-8-18(28-2)14-20(19)29-3)23-10-12-24(13-11-23)21(25)16-4-6-17(7-5-16)22(26)27/h4-9,14-15H,10-13H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyPGTZVFFGJLLMNR-HNNXBMFYSA-N
MW398.46 g/mol
LogP2.92
Rot. Bonds6

About 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2051207) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2051207
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCOc1ccc([C@H](C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-15(19-9-8-18(28-2)14-20(19)29-3)23-10-12-24(13-11-23)21(25)16-4-6-17(7-5-16)22(26)27/h4-9,14-15H,10-13H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyPGTZVFFGJLLMNR-HNNXBMFYSA-N
XLogP2.92
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051210
4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771200
2-chloro-1-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2051192
2-chloro-1-[4-[1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757465
4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2050969
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771225
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
1-[4-[1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-1-one
CID 4740668
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051023
CID 89264833
CID 89264833
1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063096

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (CID 2051207) is 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is COc1ccc([C@H](C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c(OC)c1.
What is the InChIKey of 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is PGTZVFFGJLLMNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15(19-9-8-18(28-2)14-20(19)29-3)23-10-12-24(13-11-23)21(25)16-4-6-17(7-5-16)22(26)27/h4-9,14-15H,10-13H2,1-3H3,(H,26,27)/t15-/m0/s1.
What are the key properties of 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2051207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).