4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid

C24H27NO3 — CID 18361003

IUPAC4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCCCCN(Cc1ccc(C(=O)O)c(-c2ccccc2C)c1)Cc1ccco1
InChIInChI=1S/C24H27NO3/c1-3-4-13-25(17-20-9-7-14-28-20)16-19-11-12-22(24(26)27)23(15-19)21-10-6-5-8-18(21)2/h5-12,14-15H,3-4,13,16-17H2,1-2H3,(H,26,27)
InChIKeyIYTYNIMOCUDWPH-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.76
Rot. Bonds9

About 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid

4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid (PubChem CID 18361003) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid
PubChem CID18361003
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCCCCN(Cc1ccc(C(=O)O)c(-c2ccccc2C)c1)Cc1ccco1
InChIInChI=1S/C24H27NO3/c1-3-4-13-25(17-20-9-7-14-28-20)16-19-11-12-22(24(26)27)23(15-19)21-10-6-5-8-18(21)2/h5-12,14-15H,3-4,13,16-17H2,1-2H3,(H,26,27)
InChIKeyIYTYNIMOCUDWPH-UHFFFAOYSA-N
XLogP5.76
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904
2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699183
N-(furan-2-ylmethyl)-N-pentylpentan-1-amine
CID 86163523
1-[5-[[benzyl(butyl)amino]methyl]furan-2-yl]ethanone
CID 162741048
(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(furan-2-ylmethyl)butan-1-amine
CID 46983650
methyl 4-[[ethyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzoate
CID 103749274
N'-(furan-2-ylmethyl)-N'-[(4-methylphenyl)methyl]butane-1,4-diamine
CID 83969290
1-[4-ethyl-2-(2-methylphenyl)phenyl]ethanone
CID 20665286
N,N-bis(furan-2-ylmethyl)-1-phenylmethanamine
CID 10825735
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid
CID 23996130

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid (CID 18361003) is 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid is CCCCN(Cc1ccc(C(=O)O)c(-c2ccccc2C)c1)Cc1ccco1.
What is the InChIKey of 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid?
The InChIKey is IYTYNIMOCUDWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-3-4-13-25(17-20-9-7-14-28-20)16-19-11-12-22(24(26)27)23(15-19)21-10-6-5-8-18(21)2/h5-12,14-15H,3-4,13,16-17H2,1-2H3,(H,26,27).
What are the key properties of 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid?
4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid has a molecular weight of 377.48 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 18361003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).