N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C25H35IN4O3 — CID 111727040

IUPACN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCc2ccccc2)c(OC)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C25H34N4O3.HI/c1-26-25(29-11-10-22(18-29)28-12-14-31-15-13-28)27-17-21-8-9-23(24(16-21)30-2)32-19-20-6-4-3-5-7-20;/h3-9,16,22H,10-15,17-19H2,1-2H3,(H,26,27);1H
InChIKeySVHFFTBEJPYOIT-UHFFFAOYSA-N
MW566.48 g/mol
LogP3.37
Rot. Bonds7

About N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727040) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727040
Molecular FormulaC25H35IN4O3
Molecular Weight566.48 g/mol
Exact Mass566.18
IUPAC NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCc2ccccc2)c(OC)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C25H34N4O3.HI/c1-26-25(29-11-10-22(18-29)28-12-14-31-15-13-28)27-17-21-8-9-23(24(16-21)30-2)32-19-20-6-4-3-5-7-20;/h3-9,16,22H,10-15,17-19H2,1-2H3,(H,26,27);1H
InChIKeySVHFFTBEJPYOIT-UHFFFAOYSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-ethoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958532
3-(2-methoxyethoxymethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746799
N-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726692
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726438
N-[(2,4-dimethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728140
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727013
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726634
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727496
N-[(3-cyanophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727573
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727056
N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726377

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727040) is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OCc2ccccc2)c(OC)c1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SVHFFTBEJPYOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-26-25(29-11-10-22(18-29)28-12-14-31-15-13-28)27-17-21-8-9-23(24(16-21)30-2)32-19-20-6-4-3-5-7-20;/h3-9,16,22H,10-15,17-19H2,1-2H3,(H,26,27);1H.
What are the key properties of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).