tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

C20H36N4O4 — CID 143735549

IUPACtert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.Cc1ccc(N(C)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C18H30N4O4.C2H6/c1-13-9-10-14(20-19-13)21(8)11-12-22(15(23)25-17(2,3)4)16(24)26-18(5,6)7;1-2/h9-10H,11-12H2,1-8H3;1-2H3
InChIKeyQBYWRSOEEHOTSM-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (PubChem CID 143735549) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
PubChem CID143735549
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Nametert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.Cc1ccc(N(C)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C18H30N4O4.C2H6/c1-13-9-10-14(20-19-13)21(8)11-12-22(15(23)25-17(2,3)4)16(24)26-18(5,6)7;1-2/h9-10H,11-12H2,1-8H3;1-2H3
InChIKeyQBYWRSOEEHOTSM-UHFFFAOYSA-N
XLogP4.42
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (CID 143735549) is tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is CC.Cc1ccc(N(C)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The InChIKey is QBYWRSOEEHOTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4.C2H6/c1-13-9-10-14(20-19-13)21(8)11-12-22(15(23)25-17(2,3)4)16(24)26-18(5,6)7;1-2/h9-10H,11-12H2,1-8H3;1-2H3.
What are the key properties of tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane has a molecular weight of 396.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[methyl-(6-methylpyridazin-3-yl)amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is sourced from PubChem (CID 143735549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).