dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate

C18H25NO4 — CID 137278654

IUPACdimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate
SMILESCOC(=O)CC/C(=C(\C)C(=O)OC)N(C)C(C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(18(21)23-5)16(11-12-17(20)22-4)19(3)14(2)15-9-7-6-8-10-15/h6-10,14H,11-12H2,1-5H3/b16-13-
InChIKeyURHGDXDBFRLZDO-SSZFMOIBSA-N
MW319.40 g/mol
LogP3.08
Rot. Bonds7

About dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate

dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate (PubChem CID 137278654) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate
PubChem CID137278654
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namedimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate
SMILESCOC(=O)CC/C(=C(\C)C(=O)OC)N(C)C(C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(18(21)23-5)16(11-12-17(20)22-4)19(3)14(2)15-9-7-6-8-10-15/h6-10,14H,11-12H2,1-5H3/b16-13-
InChIKeyURHGDXDBFRLZDO-SSZFMOIBSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.08
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

methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 744955
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CID 5358742
1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 2893620
methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
Mls003115460
CID 5358733
Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 787906
methyl 2-methyl-1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 754865
methyl 2-methyl-5-oxo-1-(1-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2953069
diethyl 1,6-dimethyl-5-phenyl-3,6-dihydro-2H-pyridine-3,4-dicarboxylate
CID 118718937
methyl 1-methyl-2-phenyl-2H-pyridine-5-carboxylate
CID 338160
Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
CID 11834278
N-Benzyl-4-methoxy-N,N-dimethyl-4-oxo-1-butanaminium iodide
CID 18528751

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate?
The IUPAC name of dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate (CID 137278654) is dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate is COC(=O)CC/C(=C(\C)C(=O)OC)N(C)C(C)c1ccccc1.
What is the InChIKey of dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate?
The InChIKey is URHGDXDBFRLZDO-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(18(21)23-5)16(11-12-17(20)22-4)19(3)14(2)15-9-7-6-8-10-15/h6-10,14H,11-12H2,1-5H3/b16-13-.
What are the key properties of dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate?
dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate has a molecular weight of 319.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate is sourced from PubChem (CID 137278654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).