2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid

C17H16N6O3 — CID 142958219

IUPAC2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid
SMILES[H]/N=C/N=C(\N)c1ccc(N)c(/C(=N/[H])c2cccc(NC(=O)C(=O)O)c2)c1
InChIInChI=1S/C17H16N6O3/c18-8-22-15(21)10-4-5-13(19)12(7-10)14(20)9-2-1-3-11(6-9)23-16(24)17(25)26/h1-8,20H,19H2,(H,23,24)(H,25,26)(H3,18,21,22)/b20-14+
InChIKeyBNASRARVRKSSMS-XSFVSMFZSA-N
MW352.35 g/mol
LogP1.02
Rot. Bonds5

About 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid

2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid (PubChem CID 142958219) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid
PubChem CID142958219
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid
SMILES[H]/N=C/N=C(\N)c1ccc(N)c(/C(=N/[H])c2cccc(NC(=O)C(=O)O)c2)c1
InChIInChI=1S/C17H16N6O3/c18-8-22-15(21)10-4-5-13(19)12(7-10)14(20)9-2-1-3-11(6-9)23-16(24)17(25)26/h1-8,20H,19H2,(H,23,24)(H,25,26)(H3,18,21,22)/b20-14+
InChIKeyBNASRARVRKSSMS-XSFVSMFZSA-N
XLogP1.02
TPSA178.50 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide
CID 142958227
4-amino-3-(3-ethenylbenzenecarboximidoyl)-N'-(methylamino)benzenecarboximidamide
CID 142208898
N-[4-amino-3-(3-carbamoylbenzenecarboximidoyl)phenyl]-3H-indene-1-carboxamide
CID 123924550
3-cyano-N'-methanimidoylbenzenecarboximidamide
CID 123454205
2-(benzenecarboximidoyl)benzene-1,4-diamine
CID 142270797
4-amino-3-(2-oxoethanimidoyl)benzoic acid
CID 129107851
N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide
CID 143557436
N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide
CID 142958108
2-(3-fluorobenzenecarboximidoyl)-4-(methylaminomethyl)aniline
CID 142178906
N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]furan-2-carboxamide
CID 142958113
2-(3-methylbenzenecarboximidoyl)benzene-1,4-diamine
CID 155482417
4-amino-3-carbamimidoylbenzoic acid
CID 155053742

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid (CID 142958219) is 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid is [H]/N=C/N=C(\N)c1ccc(N)c(/C(=N/[H])c2cccc(NC(=O)C(=O)O)c2)c1.
What is the InChIKey of 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid?
The InChIKey is BNASRARVRKSSMS-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H16N6O3/c18-8-22-15(21)10-4-5-13(19)12(7-10)14(20)9-2-1-3-11(6-9)23-16(24)17(25)26/h1-8,20H,19H2,(H,23,24)(H,25,26)(H3,18,21,22)/b20-14+.
What are the key properties of 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid?
2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid has a molecular weight of 352.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 142958219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).