3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid

C18H22N2O3 — CID 136570155

IUPAC3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCN(c3ccccc3)C(C)C2)oc1C(=O)O
InChIInChI=1S/C18H22N2O3/c1-13-10-16(23-17(13)18(21)22)12-19-8-9-20(14(2)11-19)15-6-4-3-5-7-15/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,21,22)
InChIKeyBJQOOBCCGDZYMC-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.00
Rot. Bonds4

About 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid

3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 136570155) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID136570155
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCN(c3ccccc3)C(C)C2)oc1C(=O)O
InChIInChI=1S/C18H22N2O3/c1-13-10-16(23-17(13)18(21)22)12-19-8-9-20(14(2)11-19)15-6-4-3-5-7-15/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,21,22)
InChIKeyBJQOOBCCGDZYMC-UHFFFAOYSA-N
XLogP3.00
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43621030
5-[(2-ethylmorpholin-4-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621103
3-methyl-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]furan-2-carboxylic acid
CID 43621049
5-ethyl-4-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 154771285
5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621112
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 104967824
3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid
CID 62968587
5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 107223516
5-[(3-cyclobutyloxypiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 138004391
5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 106836377
3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid
CID 63778942
3-methyl-5-[(3,4,5-trimethylpiperazin-1-yl)methyl]furan-2-carbohydrazide
CID 114540671

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid (CID 136570155) is 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid is Cc1cc(CN2CCN(c3ccccc3)C(C)C2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is BJQOOBCCGDZYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-10-16(23-17(13)18(21)22)12-19-8-9-20(14(2)11-19)15-6-4-3-5-7-15/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 136570155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).