dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate

C18H19NO4 — CID 155291494

IUPACdimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2c(C)cccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO4/c1-11-6-5-7-12(2)16(11)19-15-9-13(17(20)22-3)8-14(10-15)18(21)23-4/h5-10,19H,1-4H3
InChIKeyFEDDIUBUNIJFCT-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.62
Rot. Bonds4

About dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate

dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate (PubChem CID 155291494) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate
PubChem CID155291494
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namedimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2c(C)cccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO4/c1-11-6-5-7-12(2)16(11)19-15-9-13(17(20)22-3)8-14(10-15)18(21)23-4/h5-10,19H,1-4H3
InChIKeyFEDDIUBUNIJFCT-UHFFFAOYSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877490
CID 70265363
CID 70265363
CID 159558349
CID 159558349
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069576
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate
CID 155291762
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 3-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]benzoate
CID 109007805
5-(2,6-dimethylanilino)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227724
dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate
CID 28982159

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate (CID 155291494) is dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2c(C)cccc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate?
The InChIKey is FEDDIUBUNIJFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-6-5-7-12(2)16(11)19-15-9-13(17(20)22-3)8-14(10-15)18(21)23-4/h5-10,19H,1-4H3.
What are the key properties of dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate?
dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 155291494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).