N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C20H30IN5 — CID 111742518

IUPACN'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C20H29N5.HI/c1-5-21-20(22-11-17-7-6-15(2)10-16(17)3)25-9-8-18(14-25)19-12-23-24(4)13-19;/h6-7,10,12-13,18H,5,8-9,11,14H2,1-4H3,(H,21,22);1H
InChIKeyUTJGKVNJVHOGAY-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.61
Rot. Bonds4

About N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742518) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111742518
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC NameN'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C20H29N5.HI/c1-5-21-20(22-11-17-7-6-15(2)10-16(17)3)25-9-8-18(14-25)19-12-23-24(4)13-19;/h6-7,10,12-13,18H,5,8-9,11,14H2,1-4H3,(H,21,22);1H
InChIKeyUTJGKVNJVHOGAY-UHFFFAOYSA-N
XLogP3.61
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.61
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-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742797
N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111995992
N-ethyl-N'-[2-methyl-2-(4-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740695
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740788
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741678
N-ethyl-N'-[(4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740859
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741710
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742482
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743184
N-ethyl-N'-[(4-ethylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741158
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742518) is N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UTJGKVNJVHOGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-5-21-20(22-11-17-7-6-15(2)10-16(17)3)25-9-8-18(14-25)19-12-23-24(4)13-19;/h6-7,10,12-13,18H,5,8-9,11,14H2,1-4H3,(H,21,22);1H.
What are the key properties of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).