3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide

C22H36N4O — CID 111725455

IUPAC3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCN1CC(C)OC(C)C1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H36N4O/c1-18-15-25(16-19(2)27-18)12-7-11-24-22(23-3)26-13-10-21(17-26)14-20-8-5-4-6-9-20/h4-6,8-9,18-19,21H,7,10-17H2,1-3H3,(H,23,24)
InChIKeyUSNKDNJUNNPDSX-UHFFFAOYSA-N
MW372.56 g/mol
LogP2.63
Rot. Bonds6

About 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide

3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111725455) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111725455
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCN1CC(C)OC(C)C1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H36N4O/c1-18-15-25(16-19(2)27-18)12-7-11-24-22(23-3)26-13-10-21(17-26)14-20-8-5-4-6-9-20/h4-6,8-9,18-19,21H,7,10-17H2,1-3H3,(H,23,24)
InChIKeyUSNKDNJUNNPDSX-UHFFFAOYSA-N
XLogP2.63
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 52.63
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

3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111724857
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724682
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111724699
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111152499
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747952
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide (CID 111725455) is 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(\NCCCN1CC(C)OC(C)C1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is USNKDNJUNNPDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-18-15-25(16-19(2)27-18)12-7-11-24-22(23-3)26-13-10-21(17-26)14-20-8-5-4-6-9-20/h4-6,8-9,18-19,21H,7,10-17H2,1-3H3,(H,23,24).
What are the key properties of 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide?
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 372.56 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).