methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate

C18H20N2O4 — CID 11850314

IUPACmethyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(N)cc(C)c1-c1c(C)cc(N)cc1C(=O)OC
InChIInChI=1S/C18H20N2O4/c1-9-5-11(19)7-13(17(21)23-3)15(9)16-10(2)6-12(20)8-14(16)18(22)24-4/h5-8H,19-20H2,1-4H3
InChIKeyGAKZPYQULFFLRP-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.71
Rot. Bonds3

About methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate

methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate (PubChem CID 11850314) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
PubChem CID11850314
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(N)cc(C)c1-c1c(C)cc(N)cc1C(=O)OC
InChIInChI=1S/C18H20N2O4/c1-9-5-11(19)7-13(17(21)23-3)15(9)16-10(2)6-12(20)8-14(16)18(22)24-4/h5-8H,19-20H2,1-4H3
InChIKeyGAKZPYQULFFLRP-UHFFFAOYSA-N
XLogP2.71
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
CID 25230852
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 4-amino-3-methoxy-2,5-dimethylbenzoate
CID 84780550
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 2,5-diaminopyridine-3-carboxylate
CID 83792494

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate?
The IUPAC name of methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate (CID 11850314) is methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate.
What is the SMILES notation for methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate?
The canonical SMILES for methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate is COC(=O)c1cc(N)cc(C)c1-c1c(C)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate?
The InChIKey is GAKZPYQULFFLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-9-5-11(19)7-13(17(21)23-3)15(9)16-10(2)6-12(20)8-14(16)18(22)24-4/h5-8H,19-20H2,1-4H3.
What are the key properties of methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate?
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate has a molecular weight of 328.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate is sourced from PubChem (CID 11850314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).