N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide

C22H36N4O — CID 111526286

IUPACN'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
SMILESCCC(CN/C(=N\C)N1CCC(COCc2ccccc2)C1)N1CCCC1
InChIInChI=1S/C22H36N4O/c1-3-21(25-12-7-8-13-25)15-24-22(23-2)26-14-11-20(16-26)18-27-17-19-9-5-4-6-10-19/h4-6,9-10,20-21H,3,7-8,11-18H2,1-2H3,(H,23,24)
InChIKeyHODAVXXMYKQFRZ-UHFFFAOYSA-N
MW372.56 g/mol
LogP2.97
Rot. Bonds8

About N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide

N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide (PubChem CID 111526286) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
PubChem CID111526286
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC NameN'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
SMILESCCC(CN/C(=N\C)N1CCC(COCc2ccccc2)C1)N1CCCC1
InChIInChI=1S/C22H36N4O/c1-3-21(25-12-7-8-13-25)15-24-22(23-2)26-14-11-20(16-26)18-27-17-19-9-5-4-6-10-19/h4-6,9-10,20-21H,3,7-8,11-18H2,1-2H3,(H,23,24)
InChIKeyHODAVXXMYKQFRZ-UHFFFAOYSA-N
XLogP2.97
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111985276
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525878
N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526569
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-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526016
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
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-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide (CID 111526286) is N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide is CCC(CN/C(=N\C)N1CCC(COCc2ccccc2)C1)N1CCCC1.
What is the InChIKey of N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide?
The InChIKey is HODAVXXMYKQFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-3-21(25-12-7-8-13-25)15-24-22(23-2)26-14-11-20(16-26)18-27-17-19-9-5-4-6-10-19/h4-6,9-10,20-21H,3,7-8,11-18H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide?
N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide has a molecular weight of 372.56 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(phenylmethoxymethyl)-N-(2-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111526286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).