N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C22H37IN4O2 — CID 111727886

IUPACN'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1OCCC(C)C)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H36N4O2.HI/c1-18(2)9-13-28-21-7-5-4-6-19(21)16-24-22(23-3)26-10-8-20(17-26)25-11-14-27-15-12-25;/h4-7,18,20H,8-17H2,1-3H3,(H,23,24);1H
InChIKeySCUDCCREHRWTFU-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.21
Rot. Bonds7

About N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727886) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727886
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC NameN'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1OCCC(C)C)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H36N4O2.HI/c1-18(2)9-13-28-21-7-5-4-6-19(21)16-24-22(23-3)26-10-8-20(17-26)25-11-14-27-15-12-25;/h4-7,18,20H,8-17H2,1-3H3,(H,23,24);1H
InChIKeySCUDCCREHRWTFU-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727932
N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728170
N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726636
N-[(2,4-dimethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728140
N'-methyl-3-morpholin-4-yl-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111727905
N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725875
N'-methyl-3-morpholin-4-yl-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726700
4-morpholin-4-yl-N-[(2-propoxyphenyl)methyl]piperidine-1-carboxamide
CID 122560980
N'-methyl-3-morpholin-4-yl-N-(2-phenoxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111727060
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727137
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157007
N'-methyl-3-morpholin-4-yl-N-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726296

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727886) is N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1OCCC(C)C)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SCUDCCREHRWTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-18(2)9-13-28-21-7-5-4-6-19(21)16-24-22(23-3)26-10-8-20(17-26)25-11-14-27-15-12-25;/h4-7,18,20H,8-17H2,1-3H3,(H,23,24);1H.
What are the key properties of N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).