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

C22H34IN5 — CID 111742872

IUPACN-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C22H33N5.HI/c1-6-23-21(24-16-22(3,4)20-10-8-7-9-17(20)2)27-12-11-18(15-27)19-13-25-26(5)14-19;/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3,(H,23,24);1H
InChIKeyNNMUYDPPORECTI-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.08
Rot. Bonds5

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

N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742872) has the molecular formula C22H34IN5 and a molecular weight of 495.45 g/mol. Its IUPAC name is N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111742872
Molecular FormulaC22H34IN5
Molecular Weight495.45 g/mol
Exact Mass495.19
IUPAC NameN-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C22H33N5.HI/c1-6-23-21(24-16-22(3,4)20-10-8-7-9-17(20)2)27-12-11-18(15-27)19-13-25-26(5)14-19;/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3,(H,23,24);1H
InChIKeyNNMUYDPPORECTI-UHFFFAOYSA-N
XLogP4.08
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.08
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'-[2-methyl-2-(4-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740695
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743144
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743145
N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119156325
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742061
N-ethyl-N'-[2-(2-methylphenoxy)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742755
N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741662
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742518
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111995992
N-ethyl-N'-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741654

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742872) is N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)c1ccccc1C)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NNMUYDPPORECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5.HI/c1-6-23-21(24-16-22(3,4)20-10-8-7-9-17(20)2)27-12-11-18(15-27)19-13-25-26(5)14-19;/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 495.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).