N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H25IN4O — CID 119142946

IUPACN'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(C)no1)N1CCC(c2ccccc2C)C1.I
InChIInChI=1S/C18H24N4O.HI/c1-13-6-4-5-7-17(13)15-8-9-22(12-15)18(19-3)20-11-16-10-14(2)21-23-16;/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,19,20);1H
InChIKeyZSIBUEFBRPGFGJ-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.47
Rot. Bonds3

About N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119142946) has the molecular formula C18H25IN4O and a molecular weight of 440.33 g/mol. Its IUPAC name is N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119142946
Molecular FormulaC18H25IN4O
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC NameN'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(C)no1)N1CCC(c2ccccc2C)C1.I
InChIInChI=1S/C18H24N4O.HI/c1-13-6-4-5-7-17(13)15-8-9-22(12-15)18(19-3)20-11-16-10-14(2)21-23-16;/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,19,20);1H
InChIKeyZSIBUEFBRPGFGJ-UHFFFAOYSA-N
XLogP3.47
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-methyl-3-(2-methylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142900
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143353
N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119142894
N'-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide
CID 119142953
N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119142938
N'-methyl-2-(2-methylphenyl)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]morpholine-4-carboximidamide
CID 109481009
N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 119142931
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131911
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119131278
N',3-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide
CID 119130050
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480348
N',3-dimethyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510756

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 119142946) is N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cc(C)no1)N1CCC(c2ccccc2C)C1.I.
What is the InChIKey of N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZSIBUEFBRPGFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.HI/c1-13-6-4-5-7-17(13)15-8-9-22(12-15)18(19-3)20-11-16-10-14(2)21-23-16;/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119142946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).