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

C16H21NO5 — CID 4686078

IUPACdimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
SMILESCCCCCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C16H21NO5/c1-4-5-6-7-14(18)17-13-10-11(15(19)21-2)8-9-12(13)16(20)22-3/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyNNJXGOWXKHETDY-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.78
Rot. Bonds7

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

dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate (PubChem CID 4686078) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
PubChem CID4686078
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namedimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
SMILESCCCCCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C16H21NO5/c1-4-5-6-7-14(18)17-13-10-11(15(19)21-2)8-9-12(13)16(20)22-3/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyNNJXGOWXKHETDY-UHFFFAOYSA-N
XLogP2.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.78
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-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
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-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
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
methyl 3-(decanoylamino)benzoate
CID 142485980
dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8857832
dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 7819714

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate (CID 4686078) is dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate is CCCCCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate?
The InChIKey is NNJXGOWXKHETDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-5-6-7-14(18)17-13-10-11(15(19)21-2)8-9-12(13)16(20)22-3/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 4686078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).