4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid

C13H18N4O3 — CID 70131021

IUPAC4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid
SMILESC/N=C(\NCCNC(C)=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N4O3/c1-9(18)15-7-8-16-13(14-2)17-11-5-3-10(4-6-11)12(19)20/h3-6H,7-8H2,1-2H3,(H,15,18)(H,19,20)(H2,14,16,17)
InChIKeyFPBZSPURQHQIOG-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.51
Rot. Bonds5

About 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid

4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid (PubChem CID 70131021) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid
PubChem CID70131021
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid
SMILESC/N=C(\NCCNC(C)=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N4O3/c1-9(18)15-7-8-16-13(14-2)17-11-5-3-10(4-6-11)12(19)20/h3-6H,7-8H2,1-2H3,(H,15,18)(H,19,20)(H2,14,16,17)
InChIKeyFPBZSPURQHQIOG-UHFFFAOYSA-N
XLogP0.51
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid (CID 70131021) is 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid is C/N=C(\NCCNC(C)=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid?
The InChIKey is FPBZSPURQHQIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9(18)15-7-8-16-13(14-2)17-11-5-3-10(4-6-11)12(19)20/h3-6H,7-8H2,1-2H3,(H,15,18)(H,19,20)(H2,14,16,17).
What are the key properties of 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid?
4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid is sourced from PubChem (CID 70131021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).