N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

C19H32IN3O2 — CID 111740247

IUPACN-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCc1ccc(OC)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H31N3O2.HI/c1-19(2)10-12-22(15-19)18(20-3)21-11-5-13-24-14-16-6-8-17(23-4)9-7-16;/h6-9H,5,10-15H2,1-4H3,(H,20,21);1H
InChIKeyIRMMBDXKZGSXPR-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.53
Rot. Bonds7

About N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740247) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740247
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC NameN-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCc1ccc(OC)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H31N3O2.HI/c1-19(2)10-12-22(15-19)18(20-3)21-11-5-13-24-14-16-6-8-17(23-4)9-7-16;/h6-9H,5,10-15H2,1-4H3,(H,20,21);1H
InChIKeyIRMMBDXKZGSXPR-UHFFFAOYSA-N
XLogP3.53
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.53
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

4-ethoxy-N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111959684
N-(3-ethoxypropyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739025
N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379289
N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738062
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733248
4-(4-methoxyphenyl)-N'-methyl-N-(4-phenylmethoxybutyl)piperazine-1-carboximidamide
CID 111242845
N-[2-(4-methoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488262
N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739955
1-amino-N-[3-[(4-methoxyphenyl)methoxy]propyl]cyclohexane-1-carboxamide
CID 119316937
N-(2-ethoxyethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738667
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111740247) is N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOCc1ccc(OC)cc1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IRMMBDXKZGSXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-19(2)10-12-22(15-19)18(20-3)21-11-5-13-24-14-16-6-8-17(23-4)9-7-16;/h6-9H,5,10-15H2,1-4H3,(H,20,21);1H.
What are the key properties of N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).