dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate

C18H21NO4 — CID 13245781

IUPACdimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(C1=CCCCC1)c1ccccc1
InChIInChI=1S/C18H21NO4/c1-22-17(20)13-16(18(21)23-2)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3,5-6,9-11,13H,4,7-8,12H2,1-2H3/b16-13+
InChIKeyMTLVEEXUUIANCI-DTQAZKPQSA-N
MW315.37 g/mol
LogP3.18
Rot. Bonds5

About dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate

dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate (PubChem CID 13245781) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate
PubChem CID13245781
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(C1=CCCCC1)c1ccccc1
InChIInChI=1S/C18H21NO4/c1-22-17(20)13-16(18(21)23-2)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3,5-6,9-11,13H,4,7-8,12H2,1-2H3/b16-13+
InChIKeyMTLVEEXUUIANCI-DTQAZKPQSA-N
XLogP3.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Dimethyl 2-(p-tolylamino)fumarate
CID 2905467
Dimethyl 2-(phenylamino)fumarate
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Diethyl 2,2'-(phenylimino)diacetate
CID 3734838
Fumaric acid, anilino-, diethyl ester
CID 5372735
Dimethyl 2-(phenylamino)maleate
CID 5712530
dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate
CID 15401824
2-Butenedioic acid, 2,3-bis[(4-fluorophenyl)amino]-, dimethyl ester
CID 58856542
Mkzntkzqczrcqa-pknbqfbnsa-
CID 6036521
Dimethyl 1-(4-fluorophenyl)azepine-2,3-dicarboxylate
CID 101802118

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate (CID 13245781) is dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N(C1=CCCCC1)c1ccccc1.
What is the InChIKey of dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate?
The InChIKey is MTLVEEXUUIANCI-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-17(20)13-16(18(21)23-2)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3,5-6,9-11,13H,4,7-8,12H2,1-2H3/b16-13+.
What are the key properties of dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate has a molecular weight of 315.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[N-(cyclohexen-1-yl)anilino]but-2-enedioate is sourced from PubChem (CID 13245781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).