N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide

C20H29IN4OS — CID 109479968

IUPACN'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)cs1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C20H28N4OS.HI/c1-15-7-4-5-8-17(15)18-13-24(11-12-25-18)20(21-3)22-10-6-9-19-23-16(2)14-26-19;/h4-5,7-8,14,18H,6,9-13H2,1-3H3,(H,21,22);1H
InChIKeyBTQXGGNQELBMIU-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.96
Rot. Bonds5

About N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide

N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 109479968) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID109479968
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC NameN'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)cs1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C20H28N4OS.HI/c1-15-7-4-5-8-17(15)18-13-24(11-12-25-18)20(21-3)22-10-6-9-19-23-16(2)14-26-19;/h4-5,7-8,14,18H,6,9-13H2,1-3H3,(H,21,22);1H
InChIKeyBTQXGGNQELBMIU-UHFFFAOYSA-N
XLogP3.96
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.96
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

N-(3-fluoropropyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481667
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723198
N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109480103
N'-methyl-N-(3-methylbutyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479895
N'-methyl-2-(2-methylphenyl)-N-(3-pyrazol-1-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 109480998
N'-methyl-2-(2-methylphenyl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]morpholine-4-carboximidamide
CID 109480086
N-[4-(diethylamino)butyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480236
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481603
N'-methyl-2-(2-methylphenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 109481644
N'-methyl-2-(2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 109481456
N'-methyl-2-(2-methylphenyl)-N-prop-2-ynylmorpholine-4-carboximidamide;hydroiodide
CID 109479908
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480520

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide (CID 109479968) is N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide is C/N=C(\NCCCc1nc(C)cs1)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is BTQXGGNQELBMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-15-7-4-5-8-17(15)18-13-24(11-12-25-18)20(21-3)22-10-6-9-19-23-16(2)14-26-19;/h4-5,7-8,14,18H,6,9-13H2,1-3H3,(H,21,22);1H.
What are the key properties of N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide?
N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-(2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109479968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).