tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate

C16H32N4O2 — CID 109453890

IUPACtert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CC(C)(C)C1(C)C
InChIInChI=1S/C16H32N4O2/c1-14(2,3)22-13(21)19-10-9-18-12(17-8)20-11-15(4,5)16(20,6)7/h9-11H2,1-8H3,(H,17,18)(H,19,21)
InChIKeyKQJRXHYFYFSTRF-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate (PubChem CID 109453890) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
PubChem CID109453890
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nametert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CC(C)(C)C1(C)C
InChIInChI=1S/C16H32N4O2/c1-14(2,3)22-13(21)19-10-9-18-12(17-8)20-11-15(4,5)16(20,6)7/h9-11H2,1-8H3,(H,17,18)(H,19,21)
InChIKeyKQJRXHYFYFSTRF-UHFFFAOYSA-N
XLogP2.21
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111738261
N-tert-butyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451887
N-(3-methoxypropyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453350
N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109452688
N-(5-methoxypentyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453954
N',2,2,3,3-pentamethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)azetidine-1-carboximidamide
CID 109451751
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453357
N',2,2,3,3-pentamethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboximidamide;hydroiodide
CID 109452148
N-[2-(4-methoxyphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452664
tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 110962149
methyl 4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 109451908
N-[2-(3,5-difluorophenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate (CID 109453890) is tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)N1CC(C)(C)C1(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
The InChIKey is KQJRXHYFYFSTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-14(2,3)22-13(21)19-10-9-18-12(17-8)20-11-15(4,5)16(20,6)7/h9-11H2,1-8H3,(H,17,18)(H,19,21).
What are the key properties of tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate has a molecular weight of 312.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 109453890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).