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

C16H21NO5 — CID 887648

IUPACdimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate
SMILESCCC(CC)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C16H21NO5/c1-5-10(6-2)14(18)17-13-9-11(15(19)21-3)7-8-12(13)16(20)22-4/h7-10H,5-6H2,1-4H3,(H,17,18)
InChIKeyDFJWJGXIOIMTDE-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.63
Rot. Bonds6

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

dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate (PubChem CID 887648) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate
PubChem CID887648
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namedimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate
SMILESCCC(CC)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C16H21NO5/c1-5-10(6-2)14(18)17-13-9-11(15(19)21-3)7-8-12(13)16(20)22-4/h7-10H,5-6H2,1-4H3,(H,17,18)
InChIKeyDFJWJGXIOIMTDE-UHFFFAOYSA-N
XLogP2.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate (CID 887648) is dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate is CCC(CC)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate?
The InChIKey is DFJWJGXIOIMTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-10(6-2)14(18)17-13-9-11(15(19)21-3)7-8-12(13)16(20)22-4/h7-10H,5-6H2,1-4H3,(H,17,18).
What are the key properties of dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-ethylbutanoylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 887648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).