methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate

C17H16Cl2N2O4 — CID 166518762

IUPACmethyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1c(Cl)cc(C(=O)NCc2cccc(OC)c2)c(N)c1Cl
InChIInChI=1S/C17H16Cl2N2O4/c1-24-10-5-3-4-9(6-10)8-21-16(22)11-7-12(18)13(17(23)25-2)14(19)15(11)20/h3-7H,8,20H2,1-2H3,(H,21,22)
InChIKeyHOXUKRVYSJCVGX-UHFFFAOYSA-N
MW383.23 g/mol
LogP3.30
Rot. Bonds5

About methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate

methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate (PubChem CID 166518762) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate
PubChem CID166518762
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Namemethyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1c(Cl)cc(C(=O)NCc2cccc(OC)c2)c(N)c1Cl
InChIInChI=1S/C17H16Cl2N2O4/c1-24-10-5-3-4-9(6-10)8-21-16(22)11-7-12(18)13(17(23)25-2)14(19)15(11)20/h3-7H,8,20H2,1-2H3,(H,21,22)
InChIKeyHOXUKRVYSJCVGX-UHFFFAOYSA-N
XLogP3.30
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088202
2-bromo-6-chloro-N-[(3-methoxyphenyl)methyl]benzamide
CID 86296545
2-chloro-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 24903460
3,5-diamino-N-[(3-methoxyphenyl)methyl]benzamide
CID 61102924
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
2,3,4-trifluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 110779927
2-iodo-N-[(3-methoxyphenyl)methyl]benzamide
CID 2468432
4-amino-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81242597
5-amino-2-bromo-4-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 62816468
3-hydroxy-N-[(3-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 27231686
1-N-[(3-aminophenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10293708
2-(2,4-dichlorophenyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495803

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate (CID 166518762) is methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate is COC(=O)c1c(Cl)cc(C(=O)NCc2cccc(OC)c2)c(N)c1Cl.
What is the InChIKey of methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate?
The InChIKey is HOXUKRVYSJCVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-24-10-5-3-4-9(6-10)8-21-16(22)11-7-12(18)13(17(23)25-2)14(19)15(11)20/h3-7H,8,20H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate?
methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate has a molecular weight of 383.23 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]benzoate is sourced from PubChem (CID 166518762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).