tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate

C16H28N4O2 — CID 107253311

IUPACtert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
SMILESCCc1nn(C)cc1CNC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O2/c1-6-14-13(12-20(5)19-14)11-17-9-7-8-10-18-15(21)22-16(2,3)4/h7-8,12,17H,6,9-11H2,1-5H3,(H,18,21)/b8-7+
InChIKeyKLTGVUVOEJDQOZ-BQYQJAHWSA-N
MW308.43 g/mol
LogP2.15
Rot. Bonds7

About tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate (PubChem CID 107253311) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
PubChem CID107253311
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
SMILESCCc1nn(C)cc1CNC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O2/c1-6-14-13(12-20(5)19-14)11-17-9-7-8-10-18-15(21)22-16(2,3)4/h7-8,12,17H,6,9-11H2,1-5H3,(H,18,21)/b8-7+
InChIKeyKLTGVUVOEJDQOZ-BQYQJAHWSA-N
XLogP2.15
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid
CID 103262659
tert-butyl 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-4-oxobutanoate
CID 106707672
tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103887696
tert-butyl N-[2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]cyclopentyl]carbamate
CID 103917664
tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
CID 107253108
tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107299180
ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate
CID 112668881
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-(4-methylphenyl)acetamide
CID 115989605
tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate (CID 107253311) is tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate is CCc1nn(C)cc1CNC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate?
The InChIKey is KLTGVUVOEJDQOZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-6-14-13(12-20(5)19-14)11-17-9-7-8-10-18-15(21)22-16(2,3)4/h7-8,12,17H,6,9-11H2,1-5H3,(H,18,21)/b8-7+.
What are the key properties of tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate has a molecular weight of 308.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).