dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate

C20H29NO5 — CID 4183842

IUPACdimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
SMILESCCCCCCCCCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C20H29NO5/c1-4-5-6-7-8-9-10-11-18(22)21-17-14-15(19(23)25-2)12-13-16(17)20(24)26-3/h12-14H,4-11H2,1-3H3,(H,21,22)
InChIKeyNKDBPSCVBPWTJS-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.34
Rot. Bonds11

About dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate

dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate (PubChem CID 4183842) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
PubChem CID4183842
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namedimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
SMILESCCCCCCCCCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C20H29NO5/c1-4-5-6-7-8-9-10-11-18(22)21-17-14-15(19(23)25-2)12-13-16(17)20(24)26-3/h12-14H,4-11H2,1-3H3,(H,21,22)
InChIKeyNKDBPSCVBPWTJS-UHFFFAOYSA-N
XLogP4.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
methyl 3-(decanoylamino)benzoate
CID 142485980
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
CID 107907432
dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate
CID 100601243
dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
CID 843119

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate (CID 4183842) is dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate is CCCCCCCCCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate?
The InChIKey is NKDBPSCVBPWTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-4-5-6-7-8-9-10-11-18(22)21-17-14-15(19(23)25-2)12-13-16(17)20(24)26-3/h12-14H,4-11H2,1-3H3,(H,21,22).
What are the key properties of dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate has a molecular weight of 363.45 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 4183842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).