3-[[(2-anilinoacetyl)amino]methyl]benzoic acid

C16H16N2O3 — CID 61161502

IUPAC3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
SMILESO=C(CNc1ccccc1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16N2O3/c19-15(11-17-14-7-2-1-3-8-14)18-10-12-5-4-6-13(9-12)16(20)21/h1-9,17H,10-11H2,(H,18,19)(H,20,21)
InChIKeyNXLDNZVGENOTIS-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.11
Rot. Bonds6

About 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid

3-[[(2-anilinoacetyl)amino]methyl]benzoic acid (PubChem CID 61161502) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
PubChem CID61161502
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
SMILESO=C(CNc1ccccc1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16N2O3/c19-15(11-17-14-7-2-1-3-8-14)18-10-12-5-4-6-13(9-12)16(20)21/h1-9,17H,10-11H2,(H,18,19)(H,20,21)
InChIKeyNXLDNZVGENOTIS-UHFFFAOYSA-N
XLogP2.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-anilino-N-[(3-fluorophenyl)methyl]acetamide
CID 54927417
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
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CID 20745849
3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
CID 60894962
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(but-3-enoylamino)methyl]benzoic acid
CID 62683980
N-benzyl-2-[3-(2-phenylethynyl)anilino]acetamide
CID 112814812
2-anilino-N-[(4-bromophenyl)methyl]acetamide
CID 60862420

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid (CID 61161502) is 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid is O=C(CNc1ccccc1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid?
The InChIKey is NXLDNZVGENOTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(11-17-14-7-2-1-3-8-14)18-10-12-5-4-6-13(9-12)16(20)21/h1-9,17H,10-11H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid?
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-anilinoacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 61161502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).