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

C26H26N2O4 — CID 2771225

IUPAC4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCC(c1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H26N2O4/c1-19(20-11-13-24(14-12-20)32-23-5-3-2-4-6-23)27-15-17-28(18-16-27)25(29)21-7-9-22(10-8-21)26(30)31/h2-14,19H,15-18H2,1H3,(H,30,31)
InChIKeyCALVIANBIVPKAX-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.70
Rot. Bonds6

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

4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2771225) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2771225
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCC(c1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H26N2O4/c1-19(20-11-13-24(14-12-20)32-23-5-3-2-4-6-23)27-15-17-28(18-16-27)25(29)21-7-9-22(10-8-21)26(30)31/h2-14,19H,15-18H2,1H3,(H,30,31)
InChIKeyCALVIANBIVPKAX-UHFFFAOYSA-N
XLogP4.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771200
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741719
4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051023
2,2-dimethyl-1-[4-(4-phenoxybenzoyl)piperazin-1-yl]propan-1-one
CID 52573410
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
(2R)-2-(4-benzoylpiperazin-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 31375794
3-(4-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 4740707
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (CID 2771225) is 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is CC(c1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is CALVIANBIVPKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-19(20-11-13-24(14-12-20)32-23-5-3-2-4-6-23)27-15-17-28(18-16-27)25(29)21-7-9-22(10-8-21)26(30)31/h2-14,19H,15-18H2,1H3,(H,30,31).
What are the key properties of 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 430.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2771225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).