tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate

C16H28N4O2 — CID 107299180

IUPACtert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
SMILESCC(C)n1cc(CNC/C=C/CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H28N4O2/c1-13(2)20-12-14(11-19-20)10-17-8-6-7-9-18-15(21)22-16(3,4)5/h6-7,11-13,17H,8-10H2,1-5H3,(H,18,21)/b7-6+
InChIKeyOBTPMIGTAXTDCS-VOTSOKGWSA-N
MW308.43 g/mol
LogP2.63
Rot. Bonds7

About tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate (PubChem CID 107299180) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
PubChem CID107299180
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
SMILESCC(C)n1cc(CNC/C=C/CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H28N4O2/c1-13(2)20-12-14(11-19-20)10-17-8-6-7-9-18-15(21)22-16(3,4)5/h6-7,11-13,17H,8-10H2,1-5H3,(H,18,21)/b7-6+
InChIKeyOBTPMIGTAXTDCS-VOTSOKGWSA-N
XLogP2.63
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 ≤ 52.63
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

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tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate
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tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
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2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride
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tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
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tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
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tert-butyl N-[2-[(1-propylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103740168
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate (CID 107299180) is tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate is CC(C)n1cc(CNC/C=C/CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate?
The InChIKey is OBTPMIGTAXTDCS-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-13(2)20-12-14(11-19-20)10-17-8-6-7-9-18-15(21)22-16(3,4)5/h6-7,11-13,17H,8-10H2,1-5H3,(H,18,21)/b7-6+.
What are the key properties of tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate has a molecular weight of 308.43 g/mol, XLogP of 2.63, 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-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107299180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).