N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H31IN4O — CID 111526031

IUPACN-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H30N4O.HI/c1-3-23-22(24-14-21-11-7-8-18(2)25-21)26-13-12-20(15-26)17-27-16-19-9-5-4-6-10-19;/h4-11,20H,3,12-17H2,1-2H3,(H,23,24);1H
InChIKeyRZRMIJCQYICVQS-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.01
Rot. Bonds7

About N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111526031) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111526031
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC NameN-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H30N4O.HI/c1-3-23-22(24-14-21-11-7-8-18(2)25-21)26-13-12-20(15-26)17-27-16-19-9-5-4-6-10-19;/h4-11,20H,3,12-17H2,1-2H3,(H,23,24);1H
InChIKeyRZRMIJCQYICVQS-UHFFFAOYSA-N
XLogP4.01
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.01
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

N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-ethyl-3-(phenylmethoxymethyl)-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111525796
N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527064
N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527344
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526751
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527334
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526075
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527279
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111526031) is N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(C)n1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RZRMIJCQYICVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-3-23-22(24-14-21-11-7-8-18(2)25-21)26-13-12-20(15-26)17-27-16-19-9-5-4-6-10-19;/h4-11,20H,3,12-17H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111526031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).