methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate

C25H38N2O4 — CID 21361400

IUPACmethyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate
SMILESCCC1(C)CC(NC(=O)/C=C/C(=O)OC)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C25H38N2O4/c1-8-24(5)17-21(26-22(28)15-16-23(29)30-7)18(3)25(6,9-2)27(24)31-19(4)20-13-11-10-12-14-20/h10-16,18-19,21H,8-9,17H2,1-7H3,(H,26,28)/b16-15+
InChIKeyIEKFTJLVVBNCJS-FOCLMDBBSA-N
MW430.59 g/mol
LogP4.57
Rot. Bonds8

About methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate (PubChem CID 21361400) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate
PubChem CID21361400
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Namemethyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate
SMILESCCC1(C)CC(NC(=O)/C=C/C(=O)OC)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C25H38N2O4/c1-8-24(5)17-21(26-22(28)15-16-23(29)30-7)18(3)25(6,9-2)27(24)31-19(4)20-13-11-10-12-14-20/h10-16,18-19,21H,8-9,17H2,1-7H3,(H,26,28)/b16-15+
InChIKeyIEKFTJLVVBNCJS-FOCLMDBBSA-N
XLogP4.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(E,1S)-1-isobutyl-4-oxo-4-(1-piperidyl)but-2-enyl]carbamate
CID 71598512
benzyl (5R,7S)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432815
(e)-Benzyl 6-methyl-1-oxo-1-(piperidin-1-yl)hept-2-en4-ylcarbamate
CID 129825522
Benzyl (1-{2-[(5r,8s,8as)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]acryloyl}piperidin-4-yl)carbamate
CID 172907431
4-Benzoyloxy-1-n-butylcarbamoyloxy-2,2,6,6-tetramethylpiperidine
CID 19090578
benzyl N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)carbamate
CID 20348333
N-[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]decanamide
CID 20781312
[2,2-Diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]urea
CID 21074351
[2,6-Diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]methylurea
CID 21074352
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-cyclohexylcarbamate
CID 21361306
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-ethylcarbamate
CID 21361307
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate
CID 21361308

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate (CID 21361400) is methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate is CCC1(C)CC(NC(=O)/C=C/C(=O)OC)C(C)C(C)(CC)N1OC(C)c1ccccc1.
What is the InChIKey of methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate?
The InChIKey is IEKFTJLVVBNCJS-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-8-24(5)17-21(26-22(28)15-16-23(29)30-7)18(3)25(6,9-2)27(24)31-19(4)20-13-11-10-12-14-20/h10-16,18-19,21H,8-9,17H2,1-7H3,(H,26,28)/b16-15+.
What are the key properties of methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate has a molecular weight of 430.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 21361400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).