dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate

C18H19NO4 — CID 164557361

IUPACdimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(N(C)c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C18H19NO4/c1-12-8-10-13(11-9-12)19(2)15-7-5-6-14(17(20)22-3)16(15)18(21)23-4/h5-11H,1-4H3
InChIKeyDRKGXFLRGGNBQP-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.34
Rot. Bonds4

About dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate

dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate (PubChem CID 164557361) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate
PubChem CID164557361
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namedimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(N(C)c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C18H19NO4/c1-12-8-10-13(11-9-12)19(2)15-7-5-6-14(17(20)22-3)16(15)18(21)23-4/h5-11H,1-4H3
InChIKeyDRKGXFLRGGNBQP-UHFFFAOYSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
CID 115545752
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl 2-[methyl-(4-methylbenzoyl)amino]benzoate
CID 20787954
methyl 3-(N,4-dimethylanilino)benzoate
CID 11644561
methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 115544640
methyl 2-[methyl-[(4-methylphenyl)carbamoyl]amino]benzoate
CID 20787944
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate
CID 10593410
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-amino-3-[methyl(pyridin-3-yl)amino]benzoate
CID 113333029

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate (CID 164557361) is dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate is COC(=O)c1cccc(N(C)c2ccc(C)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate?
The InChIKey is DRKGXFLRGGNBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-8-10-13(11-9-12)19(2)15-7-5-6-14(17(20)22-3)16(15)18(21)23-4/h5-11H,1-4H3.
What are the key properties of dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate?
dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate is sourced from PubChem (CID 164557361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).