N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C24H40N4O2 — CID 111527029

IUPACN'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CC(C)OC(C)C1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H40N4O2/c1-4-25-24(26-12-8-13-27-15-20(2)30-21(3)16-27)28-14-11-23(17-28)19-29-18-22-9-6-5-7-10-22/h5-7,9-10,20-21,23H,4,8,11-19H2,1-3H3,(H,25,26)
InChIKeyHONMSXFQFRCITO-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.99
Rot. Bonds9

About N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111527029) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111527029
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC NameN'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CC(C)OC(C)C1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H40N4O2/c1-4-25-24(26-12-8-13-27-15-20(2)30-21(3)16-27)28-14-11-23(17-28)19-29-18-22-9-6-5-7-10-22/h5-7,9-10,20-21,23H,4,8,11-19H2,1-3H3,(H,25,26)
InChIKeyHONMSXFQFRCITO-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527549
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527553
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527468
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527118
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526123
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525862

Frequently Asked Questions

What is the IUPAC name of N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111527029) is N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCCN1CC(C)OC(C)C1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is HONMSXFQFRCITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-4-25-24(26-12-8-13-27-15-20(2)30-21(3)16-27)28-14-11-23(17-28)19-29-18-22-9-6-5-7-10-22/h5-7,9-10,20-21,23H,4,8,11-19H2,1-3H3,(H,25,26).
What are the key properties of N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 416.61 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111527029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).