2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid

C18H17N3O4 — CID 67097918

IUPAC2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid
SMILESCC(=O)/N=C(\N)c1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H17N3O4/c1-12(22)20-17(19)13-6-5-7-14(10-13)18(25)21(11-16(23)24)15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,23,24)(H2,19,20,22)
InChIKeyGSOMEHGSVGOFJG-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.67
Rot. Bonds5

About 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid

2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid (PubChem CID 67097918) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid
PubChem CID67097918
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid
SMILESCC(=O)/N=C(\N)c1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H17N3O4/c1-12(22)20-17(19)13-6-5-7-14(10-13)18(25)21(11-16(23)24)15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,23,24)(H2,19,20,22)
InChIKeyGSOMEHGSVGOFJG-UHFFFAOYSA-N
XLogP1.67
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(N-(3-methylbenzoyl)anilino)acetic acid
CID 28765017
2-(N-(3-methoxybenzoyl)anilino)acetic acid
CID 28765030
2-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)acetic acid
CID 60830444
2-(N-(3,5-difluorobenzoyl)anilino)acetic acid
CID 60832677
N-[amino-(3-ethylphenyl)methylidene]acetamide
CID 91027173
2-(N-(4-methylsulfanylbenzoyl)anilino)acetic acid
CID 60831323
4-(dimethylamino)-N-phenacyl-N-phenylbenzamide
CID 5073798
2-(N-(3-bromo-4-fluorobenzoyl)anilino)acetic acid
CID 103841255
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
2-(N-(3-chloro-2-methylbenzoyl)anilino)acetic acid
CID 107095859
N-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-N-phenylbenzamide
CID 43333185
2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide
CID 67098779

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid?
The IUPAC name of 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid (CID 67097918) is 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid is CC(=O)/N=C(\N)c1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid?
The InChIKey is GSOMEHGSVGOFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(22)20-17(19)13-6-5-7-14(10-13)18(25)21(11-16(23)24)15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,23,24)(H2,19,20,22).
What are the key properties of 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid?
2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid has a molecular weight of 339.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid is sourced from PubChem (CID 67097918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).