4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

C21H24N2O4 — CID 2771200

IUPAC4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-15(16-7-9-19(27-2)10-8-16)22-11-13-23(14-12-22)20(24)17-3-5-18(6-4-17)21(25)26/h3-10,15H,11-14H2,1-2H3,(H,25,26)
InChIKeyJLGPJGIGAPXGCO-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.91
Rot. Bonds5

About 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2771200) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2771200
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-15(16-7-9-19(27-2)10-8-16)22-11-13-23(14-12-22)20(24)17-3-5-18(6-4-17)21(25)26/h3-10,15H,11-14H2,1-2H3,(H,25,26)
InChIKeyJLGPJGIGAPXGCO-UHFFFAOYSA-N
XLogP2.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771225
4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051023
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-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
5-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051092
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
2-[1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993534
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (CID 2771200) is 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is COc1ccc(C(C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is JLGPJGIGAPXGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(16-7-9-19(27-2)10-8-16)22-11-13-23(14-12-22)20(24)17-3-5-18(6-4-17)21(25)26/h3-10,15H,11-14H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2771200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).