methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate

C21H19ClN2O2 — CID 166519197

IUPACmethyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc(N)c1Nc1ccccc1
InChIInChI=1S/C21H19ClN2O2/c1-13-8-9-16(18(22)10-13)14-11-17(21(25)26-2)20(19(23)12-14)24-15-6-4-3-5-7-15/h3-12,24H,23H2,1-2H3
InChIKeyRINGVISZYHYQBN-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.43
Rot. Bonds4

About methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate

methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate (PubChem CID 166519197) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate
PubChem CID166519197
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Namemethyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc(N)c1Nc1ccccc1
InChIInChI=1S/C21H19ClN2O2/c1-13-8-9-16(18(22)10-13)14-11-17(21(25)26-2)20(19(23)12-14)24-15-6-4-3-5-7-15/h3-12,24H,23H2,1-2H3
InChIKeyRINGVISZYHYQBN-UHFFFAOYSA-N
XLogP5.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate?
The IUPAC name of methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate (CID 166519197) is methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate?
The canonical SMILES for methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate is COC(=O)c1cc(-c2ccc(C)cc2Cl)cc(N)c1Nc1ccccc1.
What is the InChIKey of methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate?
The InChIKey is RINGVISZYHYQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-13-8-9-16(18(22)10-13)14-11-17(21(25)26-2)20(19(23)12-14)24-15-6-4-3-5-7-15/h3-12,24H,23H2,1-2H3.
What are the key properties of methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate?
methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate has a molecular weight of 366.85 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate is sourced from PubChem (CID 166519197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).