3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride

C14H22Cl2N2O2 — CID 43810604

IUPAC3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
SMILESCc1cccc(N2CCN(CCC(=O)O)CC2)c1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-12-3-2-4-13(11-12)16-9-7-15(8-10-16)6-5-14(17)18;;/h2-4,11H,5-10H2,1H3,(H,17,18);2*1H
InChIKeyIFZYNXNZXSKQEE-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.44
Rot. Bonds4

About 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride

3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride (PubChem CID 43810604) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
PubChem CID43810604
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Name3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
SMILESCc1cccc(N2CCN(CCC(=O)O)CC2)c1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-12-3-2-4-13(11-12)16-9-7-15(8-10-16)6-5-14(17)18;;/h2-4,11H,5-10H2,1H3,(H,17,18);2*1H
InChIKeyIFZYNXNZXSKQEE-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779
1-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]piperidine-4-carboxylic acid
CID 119349672
(2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid
CID 119943282
N-benzyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109018781
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119417381
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
N-(4-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 60504794
N-(1-amino-2-methylpropan-2-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 119524019
N-(4-hydroxycyclohexyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 72879612

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride (CID 43810604) is 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride is Cc1cccc(N2CCN(CCC(=O)O)CC2)c1.Cl.Cl.
What is the InChIKey of 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride?
The InChIKey is IFZYNXNZXSKQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.2ClH/c1-12-3-2-4-13(11-12)16-9-7-15(8-10-16)6-5-14(17)18;;/h2-4,11H,5-10H2,1H3,(H,17,18);2*1H.
What are the key properties of 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride?
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride has a molecular weight of 321.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 43810604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).