N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide

C21H35IN4O — CID 109453905

IUPACN-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H34N4O.HI/c1-19(2,3)24-17(26)16-11-9-10-15(12-16)13-23-18(22-8)25-14-20(4,5)21(25,6)7;/h9-12H,13-14H2,1-8H3,(H,22,23)(H,24,26);1H
InChIKeyHQPRSEAWZNWDNT-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.03
Rot. Bonds3

About N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109453905) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID109453905
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC NameN-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H34N4O.HI/c1-19(2,3)24-17(26)16-11-9-10-15(12-16)13-23-18(22-8)25-14-20(4,5)21(25,6)7;/h9-12H,13-14H2,1-8H3,(H,22,23)(H,24,26);1H
InChIKeyHQPRSEAWZNWDNT-UHFFFAOYSA-N
XLogP4.03
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 110961855
N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 110984885
N-[[3-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453396
N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148762
N,N-dimethyl-3-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109453275
N-benzyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451915
N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723443
3-methyl-N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 109454180
methyl 4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 109451908
N-tert-butyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451887
N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109452688

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 109453905) is N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is HQPRSEAWZNWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-19(2,3)24-17(26)16-11-9-10-15(12-16)13-23-18(22-8)25-14-20(4,5)21(25,6)7;/h9-12H,13-14H2,1-8H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109453905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).