N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C18H29ClIN3O — CID 111735030

IUPACN-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(C)(C)c1ccccc1Cl)N1CCC(COC)C1.I
InChIInChI=1S/C18H28ClN3O.HI/c1-18(2,15-7-5-6-8-16(15)19)13-21-17(20-3)22-10-9-14(11-22)12-23-4;/h5-8,14H,9-13H2,1-4H3,(H,20,21);1H
InChIKeyGZWGPQXWRVEVQN-UHFFFAOYSA-N
MW465.81 g/mol
LogP3.78
Rot. Bonds5

About N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735030) has the molecular formula C18H29ClIN3O and a molecular weight of 465.81 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111735030
Molecular FormulaC18H29ClIN3O
Molecular Weight465.81 g/mol
Exact Mass465.10
IUPAC NameN-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(C)(C)c1ccccc1Cl)N1CCC(COC)C1.I
InChIInChI=1S/C18H28ClN3O.HI/c1-18(2,15-7-5-6-8-16(15)19)13-21-17(20-3)22-10-9-14(11-22)12-23-4;/h5-8,14H,9-13H2,1-4H3,(H,20,21);1H
InChIKeyGZWGPQXWRVEVQN-UHFFFAOYSA-N
XLogP3.78
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.81
LogP ≤ 53.78
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

3-(methoxymethyl)-N'-methyl-N-(2-methyl-2-phenylpropyl)pyrrolidine-1-carboximidamide
CID 111736747
ethyl 1-[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156880
(3R)-N-[2-(2-chlorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99626919
N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737048
N-[(1-benzylpiperidin-2-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736243
3-(methoxymethyl)-N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736664
N-[[2-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401
3-(methoxymethyl)-N'-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736742
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737452
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111735575
3-(methoxymethyl)-N'-methyl-N-[3-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737384

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111735030) is N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(C)(C)c1ccccc1Cl)N1CCC(COC)C1.I.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GZWGPQXWRVEVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O.HI/c1-18(2,15-7-5-6-8-16(15)19)13-21-17(20-3)22-10-9-14(11-22)12-23-4;/h5-8,14H,9-13H2,1-4H3,(H,20,21);1H.
What are the key properties of N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 465.81 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-methylpropyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).