dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate

C21H26N2O6 — CID 58307247

IUPACdimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(Nc2ccc(OC)cc2OCCN(C)C)c1C(=O)OC
InChIInChI=1S/C21H26N2O6/c1-23(2)11-12-29-18-13-14(26-3)9-10-16(18)22-17-8-6-7-15(20(24)27-4)19(17)21(25)28-5/h6-10,13,22H,11-12H2,1-5H3
InChIKeyCMKZVENZBHKRSE-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.95
Rot. Bonds9

About dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate

dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate (PubChem CID 58307247) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate
PubChem CID58307247
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namedimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(Nc2ccc(OC)cc2OCCN(C)C)c1C(=O)OC
InChIInChI=1S/C21H26N2O6/c1-23(2)11-12-29-18-13-14(26-3)9-10-16(18)22-17-8-6-7-15(20(24)27-4)19(17)21(25)28-5/h6-10,13,22H,11-12H2,1-5H3
InChIKeyCMKZVENZBHKRSE-UHFFFAOYSA-N
XLogP2.95
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid
CID 67228912
dimethyl 3-[2-methoxy-4-(2-piperidin-1-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307180
2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
CID 39260609
3-(2,4-dimethoxyanilino)phthalic acid
CID 58307328
2-[[2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl]amino]acetic acid
CID 39293694
methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
CID 91970397
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
methyl 2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxybenzoate
CID 52891591
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2936166
methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate
CID 171661674
S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate
CID 172819160

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate (CID 58307247) is dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate is COC(=O)c1cccc(Nc2ccc(OC)cc2OCCN(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate?
The InChIKey is CMKZVENZBHKRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-23(2)11-12-29-18-13-14(26-3)9-10-16(18)22-17-8-6-7-15(20(24)27-4)19(17)21(25)28-5/h6-10,13,22H,11-12H2,1-5H3.
What are the key properties of dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate?
dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate is sourced from PubChem (CID 58307247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).