3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

C19H21BrN2O2 — CID 133241491

IUPAC3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O2/c20-16-6-4-5-15(13-16)14-18(19(23)24)22-11-9-21(10-12-22)17-7-2-1-3-8-17/h1-8,13,18H,9-12,14H2,(H,23,24)
InChIKeyUJISQABYYVHHHW-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.27
Rot. Bonds5

About 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (PubChem CID 133241491) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
PubChem CID133241491
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O2/c20-16-6-4-5-15(13-16)14-18(19(23)24)22-11-9-21(10-12-22)17-7-2-1-3-8-17/h1-8,13,18H,9-12,14H2,(H,23,24)
InChIKeyUJISQABYYVHHHW-UHFFFAOYSA-N
XLogP3.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dichlorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241517
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457
3-(2-fluorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241481
(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100551898
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100554100
3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241529
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100553590
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100554250
2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid
CID 79417987
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (CID 133241491) is 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is O=C(O)C(Cc1cccc(Br)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The InChIKey is UJISQABYYVHHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c20-16-6-4-5-15(13-16)14-18(19(23)24)22-11-9-21(10-12-22)17-7-2-1-3-8-17/h1-8,13,18H,9-12,14H2,(H,23,24).
What are the key properties of 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid has a molecular weight of 389.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 133241491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).