N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C18H29ClIN3O2 — CID 111736020

IUPACN-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOc1ccc(Cl)cc1C)N1CCC(COC)C1.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-14-11-16(19)5-6-17(14)24-10-4-8-21-18(20-2)22-9-7-15(12-22)13-23-3;/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyZNGQSCKUSJFZFZ-UHFFFAOYSA-N
MW481.81 g/mol
LogP3.58
Rot. Bonds7

About N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111736020) has the molecular formula C18H29ClIN3O2 and a molecular weight of 481.81 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111736020
Molecular FormulaC18H29ClIN3O2
Molecular Weight481.81 g/mol
Exact Mass481.10
IUPAC NameN-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOc1ccc(Cl)cc1C)N1CCC(COC)C1.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-14-11-16(19)5-6-17(14)24-10-4-8-21-18(20-2)22-9-7-15(12-22)13-23-3;/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyZNGQSCKUSJFZFZ-UHFFFAOYSA-N
XLogP3.58
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111735575
3-(methoxymethyl)-N'-methyl-N-pentylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737726
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015
3-(methoxymethyl)-N'-methyl-N-(4-methylpentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735582
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735846
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747660
3-(methoxymethyl)-N'-methyl-N-[3-(2-methylpropoxy)propyl]pyrrolidine-1-carboximidamide
CID 111735431
3-(methoxymethyl)-N'-methyl-N-(3-octoxypropyl)pyrrolidine-1-carboximidamide
CID 111735103
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
3-(methoxymethyl)-N'-methyl-N-[3-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737384
N-[3-(4-chloro-2-methylphenoxy)propyl]-3-hydroxypiperidine-1-carboxamide
CID 110904200
N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736666

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111736020) is N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOc1ccc(Cl)cc1C)N1CCC(COC)C1.I.
What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZNGQSCKUSJFZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2.HI/c1-14-11-16(19)5-6-17(14)24-10-4-8-21-18(20-2)22-9-7-15(12-22)13-23-3;/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 481.81 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111736020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).