N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C25H42N4O2 — CID 111747332

IUPACN-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1CN1CC(C)CC(C)C1)N1CCC(COCCOC)C1
InChIInChI=1S/C25H42N4O2/c1-20-13-21(2)16-28(15-20)18-24-8-6-5-7-23(24)14-27-25(26-3)29-10-9-22(17-29)19-31-12-11-30-4/h5-8,20-22H,9-19H2,1-4H3,(H,26,27)
InChIKeySMZLXSRIDVFBRC-UHFFFAOYSA-N
MW430.64 g/mol
LogP3.22
Rot. Bonds9

About N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111747332) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111747332
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC NameN-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1CN1CC(C)CC(C)C1)N1CCC(COCCOC)C1
InChIInChI=1S/C25H42N4O2/c1-20-13-21(2)16-28(15-20)18-24-8-6-5-7-23(24)14-27-25(26-3)29-10-9-22(17-29)19-31-12-11-30-4/h5-8,20-22H,9-19H2,1-4H3,(H,26,27)
InChIKeySMZLXSRIDVFBRC-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 53.22
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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747926
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111748297
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-[[2-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746104
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748049
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
N-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746933
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747383

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111747332) is N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1CN1CC(C)CC(C)C1)N1CCC(COCCOC)C1.
What is the InChIKey of N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is SMZLXSRIDVFBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-20-13-21(2)16-28(15-20)18-24-8-6-5-7-23(24)14-27-25(26-3)29-10-9-22(17-29)19-31-12-11-30-4/h5-8,20-22H,9-19H2,1-4H3,(H,26,27).
What are the key properties of N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 430.64 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).