N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide

C21H28IN3O3 — CID 109481357

IUPACN-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(OC)ccc1O)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H27N3O3.HI/c1-15-6-4-5-7-18(15)20-14-24(10-11-27-20)21(22-2)23-13-16-12-17(26-3)8-9-19(16)25;/h4-9,12,20,25H,10-11,13-14H2,1-3H3,(H,22,23);1H
InChIKeySZUIQXTUCVRAEO-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.48
Rot. Bonds4

About N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide

N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (PubChem CID 109481357) has the molecular formula C21H28IN3O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
PubChem CID109481357
Molecular FormulaC21H28IN3O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC NameN-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(OC)ccc1O)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H27N3O3.HI/c1-15-6-4-5-7-18(15)20-14-24(10-11-27-20)21(22-2)23-13-16-12-17(26-3)8-9-19(16)25;/h4-9,12,20,25H,10-11,13-14H2,1-3H3,(H,22,23);1H
InChIKeySZUIQXTUCVRAEO-UHFFFAOYSA-N
XLogP3.48
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481843
3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109480994
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480916
N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480848
N'-methyl-N-(3-methylbutyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479895
N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481438
N'-methyl-2-(2-methylphenyl)-N-prop-2-ynylmorpholine-4-carboximidamide;hydroiodide
CID 109479908
N'-methyl-2-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide
CID 109481193
N-(3-fluoropropyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481667
N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480418
N-(2-methoxy-3,3-dimethylbutyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480491
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480348

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (CID 109481357) is N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1cc(OC)ccc1O)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The InChIKey is SZUIQXTUCVRAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.HI/c1-15-6-4-5-7-18(15)20-14-24(10-11-27-20)21(22-2)23-13-16-12-17(26-3)8-9-19(16)25;/h4-9,12,20,25H,10-11,13-14H2,1-3H3,(H,22,23);1H.
What are the key properties of N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109481357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).