3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide

C22H36N4O — CID 111737427

IUPAC3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(CN2CCC(C)CC2)c1)N1CCC(COC)C1
InChIInChI=1S/C22H36N4O/c1-18-7-10-25(11-8-18)15-20-6-4-5-19(13-20)14-24-22(23-2)26-12-9-21(16-26)17-27-3/h4-6,13,18,21H,7-12,14-17H2,1-3H3,(H,23,24)
InChIKeyQTOLKJFIYYCQOS-UHFFFAOYSA-N
MW372.56 g/mol
LogP2.96
Rot. Bonds6

About 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide

3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111737427) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111737427
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(CN2CCC(C)CC2)c1)N1CCC(COC)C1
InChIInChI=1S/C22H36N4O/c1-18-7-10-25(11-8-18)15-20-6-4-5-19(13-20)14-24-22(23-2)26-12-9-21(16-26)17-27-3/h4-6,13,18,21H,7-12,14-17H2,1-3H3,(H,23,24)
InChIKeyQTOLKJFIYYCQOS-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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

3-(methoxymethyl)-N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111736627
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748049
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746933
3-(methoxymethyl)-N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736664
3-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111737118
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
3-benzyl-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725060
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
3-(methoxymethyl)-N'-methyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 119143528
1-(3-methoxypropyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110974215
2-(dimethylamino)-N-[3-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111737130
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111737427) is 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1cccc(CN2CCC(C)CC2)c1)N1CCC(COC)C1.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is QTOLKJFIYYCQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-18-7-10-25(11-8-18)15-20-6-4-5-19(13-20)14-24-22(23-2)26-12-9-21(16-26)17-27-3/h4-6,13,18,21H,7-12,14-17H2,1-3H3,(H,23,24).
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 372.56 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111737427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).