N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C25H43IN4O2 — CID 111748297

IUPACN-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)C1CCCCC1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C25H42N4O2.HI/c1-26-25(29-14-13-21(18-29)20-31-16-15-30-3)27-17-22-9-7-8-10-23(22)19-28(2)24-11-5-4-6-12-24;/h7-10,21,24H,4-6,11-20H2,1-3H3,(H,26,27);1H
InChIKeyNSTSCAHEFOLURP-UHFFFAOYSA-N
MW558.55 g/mol
LogP4.13
Rot. Bonds10

About N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111748297) has the molecular formula C25H43IN4O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111748297
Molecular FormulaC25H43IN4O2
Molecular Weight558.55 g/mol
Exact Mass558.24
IUPAC NameN-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)C1CCCCC1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C25H42N4O2.HI/c1-26-25(29-14-13-21(18-29)20-31-16-15-30-3)27-17-22-9-7-8-10-23(22)19-28(2)24-11-5-4-6-12-24;/h7-10,21,24H,4-6,11-20H2,1-3H3,(H,26,27);1H
InChIKeyNSTSCAHEFOLURP-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 54.13
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'}, {'alert_name': 'iodine', '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
methyl 1-[N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252888
N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747332
N-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740451
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111746537
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111745970
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748019
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747746
N-benzyl-N-ethyl-2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111746068

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111748297) is N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1CN(C)C1CCCCC1)N1CCC(COCCOC)C1.I.
What is the InChIKey of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NSTSCAHEFOLURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2.HI/c1-26-25(29-14-13-21(18-29)20-31-16-15-30-3)27-17-22-9-7-8-10-23(22)19-28(2)24-11-5-4-6-12-24;/h7-10,21,24H,4-6,11-20H2,1-3H3,(H,26,27);1H.
What are the key properties of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111748297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).