4-[acetyl(furan-2-ylmethyl)amino]benzoic acid

C14H13NO4 — CID 39359965

IUPAC4-[acetyl(furan-2-ylmethyl)amino]benzoic acid
SMILESCC(=O)N(Cc1ccco1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H13NO4/c1-10(16)15(9-13-3-2-8-19-13)12-6-4-11(5-7-12)14(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyKCQFLQQIPYDKGS-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.53
Rot. Bonds4

About 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid

4-[acetyl(furan-2-ylmethyl)amino]benzoic acid (PubChem CID 39359965) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[acetyl(furan-2-ylmethyl)amino]benzoic acid
PubChem CID39359965
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-[acetyl(furan-2-ylmethyl)amino]benzoic acid
SMILESCC(=O)N(Cc1ccco1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H13NO4/c1-10(16)15(9-13-3-2-8-19-13)12-6-4-11(5-7-12)14(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyKCQFLQQIPYDKGS-UHFFFAOYSA-N
XLogP2.53
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-difluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 53016301
4-[3-(furan-2-yl)propanoyl-methylamino]benzoic acid
CID 104698066
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
N-(furan-2-ylmethyl)-N-(4-methylphenyl)butanamide
CID 60528113
N-(furan-2-ylmethyl)-3,5-dimethoxy-N-phenylbenzamide
CID 18100555
3,5-difluoro-N-(furan-2-ylmethyl)-N-(4-methylphenyl)benzamide
CID 18226162
tert-butyl N-(furan-2-ylmethyl)-N-(4-methoxyphenyl)carbamate
CID 101207384
3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
CID 102767130
3-[acetyl(furan-2-ylmethyl)amino]-N-benzyl-N-phenylpropanamide
CID 113118141
2-amino-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 39364356
2-amino-N-(4-bromophenyl)-N-(furan-2-ylmethyl)acetamide
CID 39445117
4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122019561

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid (CID 39359965) is 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid is CC(=O)N(Cc1ccco1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid?
The InChIKey is KCQFLQQIPYDKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-10(16)15(9-13-3-2-8-19-13)12-6-4-11(5-7-12)14(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid?
4-[acetyl(furan-2-ylmethyl)amino]benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(furan-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 39359965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).