tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H28N4O4 — CID 175619070

IUPACtert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=N/C(=N\C(C(=O)OCC)=C(/C)N)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28N4O4/c1-7-25-16(23)14(12(2)19)21-15(20-6)13-8-10-22(11-9-13)17(24)26-18(3,4)5/h8H,6-7,9-11,19H2,1-5H3/b14-12+,21-15-
InChIKeyCJFORNHSSDPKIS-ZSJLEQRSSA-N
MW364.45 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175619070) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175619070
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nametert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=N/C(=N\C(C(=O)OCC)=C(/C)N)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28N4O4/c1-7-25-16(23)14(12(2)19)21-15(20-6)13-8-10-22(11-9-13)17(24)26-18(3,4)5/h8H,6-7,9-11,19H2,1-5H3/b14-12+,21-15-
InChIKeyCJFORNHSSDPKIS-ZSJLEQRSSA-N
XLogP2.41
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 88903546
tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)piperidine-1-carboxylate
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[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
CID 155732023
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59542587
tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
ethyl 4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 13067814
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175619070) is tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=N/C(=N\C(C(=O)OCC)=C(/C)N)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CJFORNHSSDPKIS-ZSJLEQRSSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-7-25-16(23)14(12(2)19)21-15(20-6)13-8-10-22(11-9-13)17(24)26-18(3,4)5/h8H,6-7,9-11,19H2,1-5H3/b14-12+,21-15-.
What are the key properties of tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175619070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).