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

C24H30IN5O — CID 111742692

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1-c1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C24H29N5O.HI/c1-25-24(29-14-12-20(18-29)21-16-27-28(2)17-21)26-13-15-30-23-11-7-6-10-22(23)19-8-4-3-5-9-19;/h3-11,16-17,20H,12-15,18H2,1-2H3,(H,25,26);1H
InChIKeyVWWFUNUGGRTCGV-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.15
Rot. Bonds6

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

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742692) has the molecular formula C24H30IN5O and a molecular weight of 531.44 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111742692
Molecular FormulaC24H30IN5O
Molecular Weight531.44 g/mol
Exact Mass531.15
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1-c1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C24H29N5O.HI/c1-25-24(29-14-12-20(18-29)21-16-27-28(2)17-21)26-13-15-30-23-11-7-6-10-22(23)19-8-4-3-5-9-19;/h3-11,16-17,20H,12-15,18H2,1-2H3,(H,25,26);1H
InChIKeyVWWFUNUGGRTCGV-UHFFFAOYSA-N
XLogP4.15
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.15
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-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743404
N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740520
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740463
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740965
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537
N'-methyl-N-(2-phenoxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723460
N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111743034
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111742692) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCOc1ccccc1-c1ccccc1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VWWFUNUGGRTCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O.HI/c1-25-24(29-14-12-20(18-29)21-16-27-28(2)17-21)26-13-15-30-23-11-7-6-10-22(23)19-8-4-3-5-9-19;/h3-11,16-17,20H,12-15,18H2,1-2H3,(H,25,26);1H.
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).