2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid

C16H18N2O3 — CID 168527818

IUPAC2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(-c3ccco3)c(C(=O)O)c2)CC1
InChIInChI=1S/C16H18N2O3/c1-17-6-8-18(9-7-17)12-4-5-13(14(11-12)16(19)20)15-3-2-10-21-15/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyAQGOMQUSHSGMCU-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.40
Rot. Bonds3

About 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid

2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 168527818) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID168527818
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(-c3ccco3)c(C(=O)O)c2)CC1
InChIInChI=1S/C16H18N2O3/c1-17-6-8-18(9-7-17)12-4-5-13(14(11-12)16(19)20)15-3-2-10-21-15/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyAQGOMQUSHSGMCU-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-chloro-2-(furan-2-yl)phenyl]-4-methylpiperazine
CID 173148061
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
[4-[4-(furan-2-yl)phenyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 168527219
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
6-(furan-2-yl)-3-methyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 30003571
5-(furan-2-yl)-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrazole-3-carboxamide
CID 86992665
3-(furan-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-phenylpyrazole-5-carboxamide
CID 24586512
2-bromo-5-(furan-2-yl)-4-methylbenzoic acid
CID 168525376
ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 168526324
[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 168527760
1-[2-(furan-2-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 168525964
3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one
CID 68743700

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid (CID 168527818) is 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2ccc(-c3ccco3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is AQGOMQUSHSGMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-17-6-8-18(9-7-17)12-4-5-13(14(11-12)16(19)20)15-3-2-10-21-15/h2-5,10-11H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid?
2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 168527818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).