N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C19H32IN3O2 — CID 111736206

IUPACN'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C19H31N3O2.HI/c1-4-20-19(22-11-10-18(13-22)14-23-3)21-12-16-6-8-17(9-7-16)15-24-5-2;/h6-9,18H,4-5,10-15H2,1-3H3,(H,20,21);1H
InChIKeyONZPITSQZBFYKC-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.27
Rot. Bonds8

About N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111736206) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111736206
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC NameN'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C19H31N3O2.HI/c1-4-20-19(22-11-10-18(13-22)14-23-3)21-12-16-6-8-17(9-7-16)15-24-5-2;/h6-9,18H,4-5,10-15H2,1-3H3,(H,20,21);1H
InChIKeyONZPITSQZBFYKC-UHFFFAOYSA-N
XLogP3.27
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.27
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

3-(ethoxymethyl)-N-ethyl-N'-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111985449
N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737297
ethyl 4-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzoate;hydroiodide
CID 111737304
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955255
N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735244
N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N-ethyl-3-(methoxymethyl)-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736214
N-ethyl-3-(methoxymethyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737510

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111736206) is N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(COCC)cc1)N1CCC(COC)C1.I.
What is the InChIKey of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ONZPITSQZBFYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-4-20-19(22-11-10-18(13-22)14-23-3)21-12-16-6-8-17(9-7-16)15-24-5-2;/h6-9,18H,4-5,10-15H2,1-3H3,(H,20,21);1H.
What are the key properties of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111736206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).