3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid

C13H16Cl2N2O2 — CID 22337271

IUPAC3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2N2O2/c14-11-2-1-10(9-12(11)15)17-7-5-16(6-8-17)4-3-13(18)19/h1-2,9H,3-8H2,(H,18,19)
InChIKeyNIYLVQSMGFJCMP-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.59
Rot. Bonds4

About 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid

3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid (PubChem CID 22337271) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
PubChem CID22337271
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2N2O2/c14-11-2-1-10(9-12(11)15)17-7-5-16(6-8-17)4-3-13(18)19/h1-2,9H,3-8H2,(H,18,19)
InChIKeyNIYLVQSMGFJCMP-UHFFFAOYSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
CID 82488130
3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanoic acid
CID 134069455
3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid
CID 82124984
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
1-[3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone
CID 10180279
N-(3,4-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109029431
1-(3,4-dichlorophenyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22198709
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22198819
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 4167422

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid (CID 22337271) is 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid?
The InChIKey is NIYLVQSMGFJCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c14-11-2-1-10(9-12(11)15)17-7-5-16(6-8-17)4-3-13(18)19/h1-2,9H,3-8H2,(H,18,19).
What are the key properties of 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid?
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid has a molecular weight of 303.19 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 22337271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).