tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate

C19H38N2O3 — CID 155029966

IUPACtert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate
SMILESC=C(CCCCCNCCN(C)C(=O)OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C19H38N2O3/c1-16(23-18(2,3)4)12-10-9-11-13-20-14-15-21(8)17(22)24-19(5,6)7/h20H,1,9-15H2,2-8H3
InChIKeyKRRFQHGXSVPITM-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.33
Rot. Bonds10

About tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate (PubChem CID 155029966) has the molecular formula C19H38N2O3 and a molecular weight of 342.52 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate
PubChem CID155029966
Molecular FormulaC19H38N2O3
Molecular Weight342.52 g/mol
Exact Mass342.29
IUPAC Nametert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate
SMILESC=C(CCCCCNCCN(C)C(=O)OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C19H38N2O3/c1-16(23-18(2,3)4)12-10-9-11-13-20-14-15-21(8)17(22)24-19(5,6)7/h20H,1,9-15H2,2-8H3
InChIKeyKRRFQHGXSVPITM-UHFFFAOYSA-N
XLogP4.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate (CID 155029966) is tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate is C=C(CCCCCNCCN(C)C(=O)OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate?
The InChIKey is KRRFQHGXSVPITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O3/c1-16(23-18(2,3)4)12-10-9-11-13-20-14-15-21(8)17(22)24-19(5,6)7/h20H,1,9-15H2,2-8H3.
What are the key properties of tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate has a molecular weight of 342.52 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[6-[(2-methylpropan-2-yl)oxy]hept-6-enylamino]ethyl]carbamate is sourced from PubChem (CID 155029966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).