2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid

C18H20N4O3 — CID 22039489

IUPAC2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(C)c(NC(C)=O)c2)cc1
InChIInChI=1S/C18H20N4O3/c1-10-3-4-13(9-15(10)21-11(2)23)16(18(24)25)22-14-7-5-12(6-8-14)17(19)20/h3-9,16,22H,1-2H3,(H3,19,20)(H,21,23)(H,24,25)
InChIKeyVIAACXDIWLFZET-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.48
Rot. Bonds6

About 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid

2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid (PubChem CID 22039489) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid
PubChem CID22039489
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(C)c(NC(C)=O)c2)cc1
InChIInChI=1S/C18H20N4O3/c1-10-3-4-13(9-15(10)21-11(2)23)16(18(24)25)22-14-7-5-12(6-8-14)17(19)20/h3-9,16,22H,1-2H3,(H3,19,20)(H,21,23)(H,24,25)
InChIKeyVIAACXDIWLFZET-UHFFFAOYSA-N
XLogP2.48
TPSA128.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid
CID 142650023
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
CID 68652501
2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 87905130
2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22038752
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54381837

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid?
The IUPAC name of 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid (CID 22039489) is 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid.
What is the SMILES notation for 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid?
The canonical SMILES for 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(C)c(NC(C)=O)c2)cc1.
What is the InChIKey of 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid?
The InChIKey is VIAACXDIWLFZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-10-3-4-13(9-15(10)21-11(2)23)16(18(24)25)22-14-7-5-12(6-8-14)17(19)20/h3-9,16,22H,1-2H3,(H3,19,20)(H,21,23)(H,24,25).
What are the key properties of 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid?
2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid has a molecular weight of 340.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid is sourced from PubChem (CID 22039489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).