N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

C21H35IN4O — CID 109453671

IUPACN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2OC)C1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H34N4O.HI/c1-20(2)15-25(21(20,3)4)19(22-5)23-13-16-11-12-24(14-16)17-9-7-8-10-18(17)26-6;/h7-10,16H,11-15H2,1-6H3,(H,22,23);1H
InChIKeyCTKKVQZTBAWYPA-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.84
Rot. Bonds4

About N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109453671) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109453671
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC NameN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2OC)C1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H34N4O.HI/c1-20(2)15-25(21(20,3)4)19(22-5)23-13-16-11-12-24(14-16)17-9-7-8-10-18(17)26-6;/h7-10,16H,11-15H2,1-6H3,(H,22,23);1H
InChIKeyCTKKVQZTBAWYPA-UHFFFAOYSA-N
XLogP3.84
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.84
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

1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111340182
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453382
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948607
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855682
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111577605
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449334
1-[2-(2-fluorophenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111362446
1-[(4-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271318
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111938533
1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111249095
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191233

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (CID 109453671) is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(c2ccccc2OC)C1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is CTKKVQZTBAWYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-20(2)15-25(21(20,3)4)19(22-5)23-13-16-11-12-24(14-16)17-9-7-8-10-18(17)26-6;/h7-10,16H,11-15H2,1-6H3,(H,22,23);1H.
What are the key properties of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).