tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene

C21H40N2O2 — CID 168886527

IUPACtert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene
SMILESC/C=C(C)/C(=N\C)C1CCCN(C(=O)OC(C)(C)C)CC1.C=C.CC
InChIInChI=1S/C17H30N2O2.C2H6.C2H4/c1-7-13(2)15(18-6)14-9-8-11-19(12-10-14)16(20)21-17(3,4)5;2*1-2/h7,14H,8-12H2,1-6H3;1-2H3;1-2H2/b13-7+,18-15+;;
InChIKeyRUDSTZUEFYCDQA-VOFWNJAZSA-N
MW352.56 g/mol
LogP5.89
Rot. Bonds2

About tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene

tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene (PubChem CID 168886527) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene.

Molecular Properties

Compound Nametert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene
PubChem CID168886527
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Nametert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene
SMILESC/C=C(C)/C(=N\C)C1CCCN(C(=O)OC(C)(C)C)CC1.C=C.CC
InChIInChI=1S/C17H30N2O2.C2H6.C2H4/c1-7-13(2)15(18-6)14-9-8-11-19(12-10-14)16(20)21-17(3,4)5;2*1-2/h7,14H,8-12H2,1-6H3;1-2H3;1-2H2/b13-7+,18-15+;;
InChIKeyRUDSTZUEFYCDQA-VOFWNJAZSA-N
XLogP5.89
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate
CID 134357901
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119028566
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl 4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]piperidine-1-carboxylate
CID 144773835
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-hydroxypiperidine-1-carboxylate;2-methylprop-2-enoic acid
CID 122652546
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene?
The IUPAC name of tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene (CID 168886527) is tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene.
What is the SMILES notation for tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene?
The canonical SMILES for tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene is C/C=C(C)/C(=N\C)C1CCCN(C(=O)OC(C)(C)C)CC1.C=C.CC.
What is the InChIKey of tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene?
The InChIKey is RUDSTZUEFYCDQA-VOFWNJAZSA-N. The full InChI is InChI=1S/C17H30N2O2.C2H6.C2H4/c1-7-13(2)15(18-6)14-9-8-11-19(12-10-14)16(20)21-17(3,4)5;2*1-2/h7,14H,8-12H2,1-6H3;1-2H3;1-2H2/b13-7+,18-15+;;.
What are the key properties of tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene?
tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene has a molecular weight of 352.56 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene is sourced from PubChem (CID 168886527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).