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

C20H30IN5 — CID 109453028

IUPACN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C20H29N5.HI/c1-19(2)14-25(20(19,3)4)18(21-5)23-12-16-6-8-17(9-7-16)13-24-11-10-22-15-24;/h6-11,15H,12-14H2,1-5H3,(H,21,23);1H
InChIKeyHZGJSODEFGMDKK-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.75
Rot. Bonds4

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

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109453028) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109453028
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C20H29N5.HI/c1-19(2)14-25(20(19,3)4)18(21-5)23-12-16-6-8-17(9-7-16)13-24-11-10-22-15-24;/h6-11,15H,12-14H2,1-5H3,(H,21,23);1H
InChIKeyHZGJSODEFGMDKK-UHFFFAOYSA-N
XLogP3.75
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.75
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-(2-imidazol-1-ylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109451863
N-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442932
N-[(4-methoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452660
N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453071
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210327
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738084
methyl 4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 109451908
N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide
CID 109453616
4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165413
1-tert-butyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965951

Frequently Asked Questions

What is the IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (CID 109453028) is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(Cn2ccnc2)cc1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is HZGJSODEFGMDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-19(2)14-25(20(19,3)4)18(21-5)23-12-16-6-8-17(9-7-16)13-24-11-10-22-15-24;/h6-11,15H,12-14H2,1-5H3,(H,21,23);1H.
What are the key properties of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).