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

C19H32IN3O2 — CID 111738062

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1ccc(OC)c(OC)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H31N3O2.HI/c1-19(2)10-12-22(14-19)18(20-3)21-11-6-7-15-8-9-16(23-4)17(13-15)24-5;/h8-9,13H,6-7,10-12,14H2,1-5H3,(H,20,21);1H
InChIKeyNZQIFHSLVCLTNA-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.56
Rot. Bonds6

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

N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111738062) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111738062
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1ccc(OC)c(OC)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H31N3O2.HI/c1-19(2)10-12-22(14-19)18(20-3)21-11-6-7-15-8-9-16(23-4)17(13-15)24-5;/h8-9,13H,6-7,10-12,14H2,1-5H3,(H,20,21);1H
InChIKeyNZQIFHSLVCLTNA-UHFFFAOYSA-N
XLogP3.56
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.56
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-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717
N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154491
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739987
N-[3-[(4-methoxyphenyl)methoxy]propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740247
1-butyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111151971
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225282
N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739735
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
N-[(2,3-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738665
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111738062) is N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCc1ccc(OC)c(OC)c1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NZQIFHSLVCLTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-19(2)10-12-22(14-19)18(20-3)21-11-6-7-15-8-9-16(23-4)17(13-15)24-5;/h8-9,13H,6-7,10-12,14H2,1-5H3,(H,20,21);1H.
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111738062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).