ethyl 3-(2-amino-4-isocyanoanilino)benzoate

C16H15N3O2 — CID 59419818

IUPACethyl 3-(2-amino-4-isocyanoanilino)benzoate
SMILES[C-]#[N+]c1ccc(Nc2cccc(C(=O)OCC)c2)c(N)c1
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)11-5-4-6-13(9-11)19-15-8-7-12(18-2)10-14(15)17/h4-10,19H,3,17H2,1H3
InChIKeyGXVIYPWVUGENEX-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.74
Rot. Bonds4

About ethyl 3-(2-amino-4-isocyanoanilino)benzoate

ethyl 3-(2-amino-4-isocyanoanilino)benzoate (PubChem CID 59419818) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl 3-(2-amino-4-isocyanoanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-4-isocyanoanilino)benzoate
PubChem CID59419818
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Nameethyl 3-(2-amino-4-isocyanoanilino)benzoate
SMILES[C-]#[N+]c1ccc(Nc2cccc(C(=O)OCC)c2)c(N)c1
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)11-5-4-6-13(9-11)19-15-8-7-12(18-2)10-14(15)17/h4-10,19H,3,17H2,1H3
InChIKeyGXVIYPWVUGENEX-UHFFFAOYSA-N
XLogP3.74
TPSA68.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-aminoanilino)benzoate
CID 59419795
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 5-amino-2-(3-methylanilino)benzoate
CID 61307109
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 3-(cyanoamino)benzoate
CID 130015353

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-4-isocyanoanilino)benzoate?
The IUPAC name of ethyl 3-(2-amino-4-isocyanoanilino)benzoate (CID 59419818) is ethyl 3-(2-amino-4-isocyanoanilino)benzoate.
What is the SMILES notation for ethyl 3-(2-amino-4-isocyanoanilino)benzoate?
The canonical SMILES for ethyl 3-(2-amino-4-isocyanoanilino)benzoate is [C-]#[N+]c1ccc(Nc2cccc(C(=O)OCC)c2)c(N)c1.
What is the InChIKey of ethyl 3-(2-amino-4-isocyanoanilino)benzoate?
The InChIKey is GXVIYPWVUGENEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-21-16(20)11-5-4-6-13(9-11)19-15-8-7-12(18-2)10-14(15)17/h4-10,19H,3,17H2,1H3.
What are the key properties of ethyl 3-(2-amino-4-isocyanoanilino)benzoate?
ethyl 3-(2-amino-4-isocyanoanilino)benzoate has a molecular weight of 281.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-4-isocyanoanilino)benzoate is sourced from PubChem (CID 59419818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).