N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C21H35N3O — CID 111526647

IUPACN'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC(C)(C)C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C21H35N3O/c1-5-22-20(23-13-12-21(2,3)4)24-14-11-19(15-24)17-25-16-18-9-7-6-8-10-18/h6-10,19H,5,11-17H2,1-4H3,(H,22,23)
InChIKeyJHNUFIXXTXZQDB-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.93
Rot. Bonds7

About N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111526647) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111526647
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC NameN'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC(C)(C)C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C21H35N3O/c1-5-22-20(23-13-12-21(2,3)4)24-14-11-19(15-24)17-25-16-18-9-7-6-8-10-18/h6-10,19H,5,11-17H2,1-4H3,(H,22,23)
InChIKeyJHNUFIXXTXZQDB-UHFFFAOYSA-N
XLogP3.93
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.93
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'}

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Related Compounds

N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527549
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526996
tert-butyl N-[2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111525865
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527029
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527468
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527118

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111526647) is N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCC(C)(C)C)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is JHNUFIXXTXZQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-5-22-20(23-13-12-21(2,3)4)24-14-11-19(15-24)17-25-16-18-9-7-6-8-10-18/h6-10,19H,5,11-17H2,1-4H3,(H,22,23).
What are the key properties of N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 345.53 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111526647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).