4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid

C23H23NO3 — CID 68514202

IUPAC4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid
SMILESCc1oc(-c2ccccc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCC1
InChIInChI=1S/C23H23NO3/c1-15-20(14-21(27-15)16-6-3-2-4-7-16)22(17-8-5-9-17)24-19-12-10-18(11-13-19)23(25)26/h2-4,6-7,10-14,17,22,24H,5,8-9H2,1H3,(H,25,26)
InChIKeyQFPSZFKTVJLNKP-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.91
Rot. Bonds6

About 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid

4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid (PubChem CID 68514202) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid
PubChem CID68514202
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid
SMILESCc1oc(-c2ccccc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCC1
InChIInChI=1S/C23H23NO3/c1-15-20(14-21(27-15)16-6-3-2-4-7-16)22(17-8-5-9-17)24-19-12-10-18(11-13-19)23(25)26/h2-4,6-7,10-14,17,22,24H,5,8-9H2,1H3,(H,25,26)
InChIKeyQFPSZFKTVJLNKP-UHFFFAOYSA-N
XLogP5.91
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid
CID 68511428
4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid
CID 68514252
3-[4-[cyclohexyl-[4-[methyl(propyl)carbamoyl]anilino]methyl]-5-methylfuran-2-yl]benzamide
CID 68563101
4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid
CID 68514357
3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529400
3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid
CID 68511981
4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid
CID 66777972
4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid
CID 68514292
3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529444
3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529303
3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 68512171
4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
CID 68512380

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid (CID 68514202) is 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid is Cc1oc(-c2ccccc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCC1.
What is the InChIKey of 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid?
The InChIKey is QFPSZFKTVJLNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-15-20(14-21(27-15)16-6-3-2-4-7-16)22(17-8-5-9-17)24-19-12-10-18(11-13-19)23(25)26/h2-4,6-7,10-14,17,22,24H,5,8-9H2,1H3,(H,25,26).
What are the key properties of 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid?
4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid has a molecular weight of 361.44 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 68514202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).