N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C21H32IN5O — CID 111742338

IUPACN'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)COCc1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H31N5O.HI/c1-17(15-27-16-18-7-5-4-6-8-18)11-23-21(22-2)26-10-9-19(14-26)20-12-24-25(3)13-20;/h4-8,12-13,17,19H,9-11,14-16H2,1-3H3,(H,22,23);1H
InChIKeyXGBOXNMFYYZURL-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.26
Rot. Bonds7

About N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742338) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111742338
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC NameN'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)COCc1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H31N5O.HI/c1-17(15-27-16-18-7-5-4-6-8-18)11-23-21(22-2)26-10-9-19(14-26)20-12-24-25(3)13-20;/h4-8,12-13,17,19H,9-11,14-16H2,1-3H3,(H,22,23);1H
InChIKeyXGBOXNMFYYZURL-UHFFFAOYSA-N
XLogP3.26
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111742300
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721
N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741937
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740488
N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742336
N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111743034
N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742942
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742998
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742190

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742338) is N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)COCc1ccccc1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XGBOXNMFYYZURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-17(15-27-16-18-7-5-4-6-8-18)11-23-21(22-2)26-10-9-19(14-26)20-12-24-25(3)13-20;/h4-8,12-13,17,19H,9-11,14-16H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).