dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate

C17H21NO5 — CID 168568043

IUPACdimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(OC2CCCC2)c1)C(=O)OC
InChIInChI=1S/C17H21NO5/c1-21-16(19)11-15(17(20)22-2)18-12-6-5-9-14(10-12)23-13-7-3-4-8-13/h5-6,9-11,13,18H,3-4,7-8H2,1-2H3/b15-11+
InChIKeyDVQXVUPKDXKJLC-RVDMUPIBSA-N
MW319.36 g/mol
LogP2.65
Rot. Bonds6

About dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate

dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate (PubChem CID 168568043) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate
PubChem CID168568043
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namedimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(OC2CCCC2)c1)C(=O)OC
InChIInChI=1S/C17H21NO5/c1-21-16(19)11-15(17(20)22-2)18-12-6-5-9-14(10-12)23-13-7-3-4-8-13/h5-6,9-11,13,18H,3-4,7-8H2,1-2H3/b15-11+
InChIKeyDVQXVUPKDXKJLC-RVDMUPIBSA-N
XLogP2.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
2-amino-N-(3-cyclopentyloxyphenyl)propanamide
CID 82044663
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
N-(3-cyclopentyloxyphenyl)-5-methylfuran-2-carboxamide
CID 690631
N-(3-cyclopentyloxyphenyl)-2-phenoxypropanamide
CID 46579795
dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate
CID 168569680
1-(3-cyclopentyloxyphenyl)-3-(2-hydroxycyclohexyl)urea
CID 110933001
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate (CID 168568043) is dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cccc(OC2CCCC2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate?
The InChIKey is DVQXVUPKDXKJLC-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-16(19)11-15(17(20)22-2)18-12-6-5-9-14(10-12)23-13-7-3-4-8-13/h5-6,9-11,13,18H,3-4,7-8H2,1-2H3/b15-11+.
What are the key properties of dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate?
dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate has a molecular weight of 319.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate is sourced from PubChem (CID 168568043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).