2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid

C17H18N4O4 — CID 54381837

IUPAC2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
SMILESCC(=O)Nc1cccc(C(Nc2ccc(C(N)=NO)cc2)C(=O)O)c1
InChIInChI=1S/C17H18N4O4/c1-10(22)19-14-4-2-3-12(9-14)15(17(23)24)20-13-7-5-11(6-8-13)16(18)21-25/h2-9,15,20,25H,1H3,(H2,18,21)(H,19,22)(H,23,24)
InChIKeyVALNSMWMIHVHGJ-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.98
Rot. Bonds6

About 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid

2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid (PubChem CID 54381837) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
PubChem CID54381837
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
SMILESCC(=O)Nc1cccc(C(Nc2ccc(C(N)=NO)cc2)C(=O)O)c1
InChIInChI=1S/C17H18N4O4/c1-10(22)19-14-4-2-3-12(9-14)15(17(23)24)20-13-7-5-11(6-8-13)16(18)21-25/h2-9,15,20,25H,1H3,(H2,18,21)(H,19,22)(H,23,24)
InChIKeyVALNSMWMIHVHGJ-UHFFFAOYSA-N
XLogP1.98
TPSA137.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid
CID 87905146
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid
CID 22039489
(2R)-2-anilino-2-phenylacetic acid
CID 6999890
2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54556550
2-phenyl-2-(3-propan-2-ylanilino)acetic acid
CID 21063795
2-(3-acetamidoanilino)-2-phenylacetyl chloride
CID 142788297
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015745
N-[3-[1-[(4-amino-4-hydroxyiminobutan-2-yl)amino]ethyl]phenyl]acetamide
CID 77028724
N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide
CID 77029366
N-[3-(1-amino-2-hydroxyethyl)phenyl]acetamide
CID 55296718

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid?
The IUPAC name of 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid (CID 54381837) is 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid.
What is the SMILES notation for 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid?
The canonical SMILES for 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid is CC(=O)Nc1cccc(C(Nc2ccc(C(N)=NO)cc2)C(=O)O)c1.
What is the InChIKey of 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid?
The InChIKey is VALNSMWMIHVHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-10(22)19-14-4-2-3-12(9-14)15(17(23)24)20-13-7-5-11(6-8-13)16(18)21-25/h2-9,15,20,25H,1H3,(H2,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid?
2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid has a molecular weight of 342.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid is sourced from PubChem (CID 54381837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).