N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H34IN3O — CID 111985276

IUPACN-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)CN/C(=N\C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H33N3O.HI/c1-4-17(5-2)13-22-20(21-3)23-12-11-19(14-23)16-24-15-18-9-7-6-8-10-18;/h6-10,17,19H,4-5,11-16H2,1-3H3,(H,21,22);1H
InChIKeyUBKWYRKJXRVAKT-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.15
Rot. Bonds8

About N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111985276) has the molecular formula C20H34IN3O and a molecular weight of 459.42 g/mol. Its IUPAC name is N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111985276
Molecular FormulaC20H34IN3O
Molecular Weight459.42 g/mol
Exact Mass459.17
IUPAC NameN-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)CN/C(=N\C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H33N3O.HI/c1-4-17(5-2)13-22-20(21-3)23-12-11-19(14-23)16-24-15-18-9-7-6-8-10-18;/h6-10,17,19H,4-5,11-16H2,1-3H3,(H,21,22);1H
InChIKeyUBKWYRKJXRVAKT-UHFFFAOYSA-N
XLogP4.15
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526286
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525878
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
3-(ethoxymethyl)-N-(2-ethylbutyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111998274
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526019
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526569
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111985276) is N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCC(CC)CN/C(=N\C)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UBKWYRKJXRVAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.HI/c1-4-17(5-2)13-22-20(21-3)23-12-11-19(14-23)16-24-15-18-9-7-6-8-10-18;/h6-10,17,19H,4-5,11-16H2,1-3H3,(H,21,22);1H.
What are the key properties of N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111985276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).