4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

C22H26N2O3 — CID 2050969

IUPAC4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c(C)c1
InChIInChI=1S/C22H26N2O3/c1-15-4-9-20(16(2)14-15)17(3)23-10-12-24(13-11-23)21(25)18-5-7-19(8-6-18)22(26)27/h4-9,14,17H,10-13H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyWPWMFTPRUYXKQI-QGZVFWFLSA-N
MW366.46 g/mol
LogP3.52
Rot. Bonds4

About 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2050969) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2050969
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c(C)c1
InChIInChI=1S/C22H26N2O3/c1-15-4-9-20(16(2)14-15)17(3)23-10-12-24(13-11-23)21(25)18-5-7-19(8-6-18)22(26)27/h4-9,14,17H,10-13H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyWPWMFTPRUYXKQI-QGZVFWFLSA-N
XLogP3.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051210
4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051207
4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051023
5-[4-[1-(2,4-dimethylphenyl)ethyl]piperazin-1-yl]-5-oxopentanehydrazide
CID 4740571
4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771200
1-[4-[1-(2,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-(4-hydroxyphenoxy)propan-1-one
CID 4740578
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771225
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
CID 62317426
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
CID 89264833
CID 89264833
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (CID 2050969) is 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is Cc1ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c(C)c1.
What is the InChIKey of 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is WPWMFTPRUYXKQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-4-9-20(16(2)14-15)17(3)23-10-12-24(13-11-23)21(25)18-5-7-19(8-6-18)22(26)27/h4-9,14,17H,10-13H2,1-3H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2050969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).