N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide

C21H32IN5 — CID 109451948

IUPACN',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2C)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H31N5.HI/c1-16-23-10-11-25(16)14-18-9-7-8-17(12-18)13-24-19(22-6)26-15-20(2,3)21(26,4)5;/h7-12H,13-15H2,1-6H3,(H,22,24);1H
InChIKeyCQHMCCGNWIBUTH-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.05
Rot. Bonds4

About N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide

N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide (PubChem CID 109451948) has the molecular formula C21H32IN5 and a molecular weight of 481.43 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide
PubChem CID109451948
Molecular FormulaC21H32IN5
Molecular Weight481.43 g/mol
Exact Mass481.17
IUPAC NameN',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2C)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H31N5.HI/c1-16-23-10-11-25(16)14-18-9-7-8-17(12-18)13-24-19(22-6)26-15-20(2,3)21(26,4)5;/h7-12H,13-15H2,1-6H3,(H,22,24);1H
InChIKeyCQHMCCGNWIBUTH-UHFFFAOYSA-N
XLogP4.05
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111740066
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441768
N-[[3-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453396
N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109453411
N-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111184626
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111218945
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955654
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416950
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109425628
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111200301

Frequently Asked Questions

What is the IUPAC name of N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide (CID 109451948) is N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(Cn2ccnc2C)c1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide?
The InChIKey is CQHMCCGNWIBUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5.HI/c1-16-23-10-11-25(16)14-18-9-7-8-17(12-18)13-24-19(22-6)26-15-20(2,3)21(26,4)5;/h7-12H,13-15H2,1-6H3,(H,22,24);1H.
What are the key properties of N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide?
N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide has a molecular weight of 481.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).