5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid

C16H18N2O3 — CID 62205839

IUPAC5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid
SMILESCc1cccc(N2CCN(c3ccc(C(=O)O)o3)CC2)c1
InChIInChI=1S/C16H18N2O3/c1-12-3-2-4-13(11-12)17-7-9-18(10-8-17)15-6-5-14(21-15)16(19)20/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyYUGZOBLALSHTIP-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.61
Rot. Bonds3

About 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid

5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid (PubChem CID 62205839) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid
PubChem CID62205839
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid
SMILESCc1cccc(N2CCN(c3ccc(C(=O)O)o3)CC2)c1
InChIInChI=1S/C16H18N2O3/c1-12-3-2-4-13(11-12)17-7-9-18(10-8-17)15-6-5-14(21-15)16(19)20/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyYUGZOBLALSHTIP-UHFFFAOYSA-N
XLogP2.61
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carbaldehyde
CID 39196863
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 20993320
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
5-(4-pyrimidin-2-ylpiperazin-1-yl)furan-2-carboxylic acid
CID 62205660
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 57367851
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
5-piperazin-1-ylfuran-2-carboxylic acid
CID 55210586
[5-(4-fluorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18282964
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid (CID 62205839) is 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid is Cc1cccc(N2CCN(c3ccc(C(=O)O)o3)CC2)c1.
What is the InChIKey of 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid?
The InChIKey is YUGZOBLALSHTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-3-2-4-13(11-12)17-7-9-18(10-8-17)15-6-5-14(21-15)16(19)20/h2-6,11H,7-10H2,1H3,(H,19,20).
What are the key properties of 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid?
5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid is sourced from PubChem (CID 62205839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).