[2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate

C16H16N4O3 — CID 123953939

IUPAC[2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate
SMILES[H]/N=C(\c1ccc(N)c(OC(C)=O)c1)c1cc(C(N)=O)ccc1N
InChIInChI=1S/C16H16N4O3/c1-8(21)23-14-7-9(2-5-13(14)18)15(19)11-6-10(16(20)22)3-4-12(11)17/h2-7,19H,17-18H2,1H3,(H2,20,22)/b19-15+
InChIKeyTZZQLHNWGGSCGO-XDJHFCHBSA-N
MW312.33 g/mol
LogP1.29
Rot. Bonds4

About [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate

[2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate (PubChem CID 123953939) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate
PubChem CID123953939
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name[2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate
SMILES[H]/N=C(\c1ccc(N)c(OC(C)=O)c1)c1cc(C(N)=O)ccc1N
InChIInChI=1S/C16H16N4O3/c1-8(21)23-14-7-9(2-5-13(14)18)15(19)11-6-10(16(20)22)3-4-12(11)17/h2-7,19H,17-18H2,1H3,(H2,20,22)/b19-15+
InChIKeyTZZQLHNWGGSCGO-XDJHFCHBSA-N
XLogP1.29
TPSA145.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(6-methoxynaphthalene-2-carboximidoyl)benzamide
CID 142112568
4-amino-3-trimethylsilyloxybenzamide
CID 167720584
amino 2-amino-5-carbamoylbenzoate
CID 174360962
4-amino-3-propoxybenzamide
CID 63356295
4-acetyl-3-aminobenzamide
CID 171538072
4-amino-3-carbamimidoylbenzoic acid
CID 155053742
4-amino-3-(3-hydroxypropoxy)benzamide
CID 63356843
4-amino-3-(2-methylpentoxy)benzamide
CID 103282893
4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide
CID 142958227
4-amino-3-(3-ethenylbenzenecarboximidoyl)-N'-(methylamino)benzenecarboximidamide
CID 142208898
2-(3-methylbenzenecarboximidoyl)benzene-1,4-diamine
CID 155482417
4-amino-3-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 66276054

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate?
The IUPAC name of [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate (CID 123953939) is [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate.
What is the SMILES notation for [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate?
The canonical SMILES for [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate is [H]/N=C(\c1ccc(N)c(OC(C)=O)c1)c1cc(C(N)=O)ccc1N.
What is the InChIKey of [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate?
The InChIKey is TZZQLHNWGGSCGO-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-8(21)23-14-7-9(2-5-13(14)18)15(19)11-6-10(16(20)22)3-4-12(11)17/h2-7,19H,17-18H2,1H3,(H2,20,22)/b19-15+.
What are the key properties of [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate?
[2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate has a molecular weight of 312.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate is sourced from PubChem (CID 123953939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).