3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide

C22H35N3O2 — CID 111725657

IUPAC3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H35N3O2/c1-2-23-22(24-12-7-14-26-18-21-10-6-15-27-21)25-13-11-20(17-25)16-19-8-4-3-5-9-19/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H,23,24)
InChIKeyYOXRTUKHUDEIHJ-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.10
Rot. Bonds9

About 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide

3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111725657) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
PubChem CID111725657
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H35N3O2/c1-2-23-22(24-12-7-14-26-18-21-10-6-15-27-21)25-13-11-20(17-25)16-19-8-4-3-5-9-19/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H,23,24)
InChIKeyYOXRTUKHUDEIHJ-UHFFFAOYSA-N
XLogP3.10
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.10
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'}

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Related Compounds

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111745699
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N-ethyl-3-methyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperidine-1-carboximidamide
CID 111145640
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263222
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109449094
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111290122
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide (CID 111725657) is 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCOCC1CCCO1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is YOXRTUKHUDEIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-2-23-22(24-12-7-14-26-18-21-10-6-15-27-21)25-13-11-20(17-25)16-19-8-4-3-5-9-19/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H,23,24).
What are the key properties of 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide?
3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 373.54 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).