N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

C18H30IN3O — CID 109453071

IUPACN-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(COC)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H29N3O.HI/c1-17(2)13-21(18(17,3)4)16(19-5)20-11-14-7-9-15(10-8-14)12-22-6;/h7-10H,11-13H2,1-6H3,(H,19,20);1H
InChIKeyKKCFIUKYDGXQAU-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.65
Rot. Bonds4

About N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109453071) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109453071
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC NameN-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(COC)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H29N3O.HI/c1-17(2)13-21(18(17,3)4)16(19-5)20-11-14-7-9-15(10-8-14)12-22-6;/h7-10H,11-13H2,1-6H3,(H,19,20);1H
InChIKeyKKCFIUKYDGXQAU-UHFFFAOYSA-N
XLogP3.65
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
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-[(4-methoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452660
N-[[3-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453396
methyl 4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 109451908
N-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide
CID 109453616
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453028
N-[2-(4-methoxyphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452664
N-benzyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451915
N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109452287
N-butan-2-yl-4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109452308
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109454214
N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109452596

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (CID 109453071) is N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(COC)cc1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is KKCFIUKYDGXQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-17(2)13-21(18(17,3)4)16(19-5)20-11-14-7-9-15(10-8-14)12-22-6;/h7-10H,11-13H2,1-6H3,(H,19,20);1H.
What are the key properties of N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).