N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H27IN6 — CID 119142938

IUPACN'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N1CCC(c2ccccc2C)C1.I
InChIInChI=1S/C22H26N6.HI/c1-17-8-6-7-11-20(17)18-12-13-27(15-18)22(23-2)24-14-21-26-25-16-28(21)19-9-4-3-5-10-19;/h3-11,16,18H,12-15H2,1-2H3,(H,23,24);1H
InChIKeyITLKBFNQQUJEEL-UHFFFAOYSA-N
MW502.40 g/mol
LogP3.76
Rot. Bonds4

About N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119142938) has the molecular formula C22H27IN6 and a molecular weight of 502.40 g/mol. Its IUPAC name is N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119142938
Molecular FormulaC22H27IN6
Molecular Weight502.40 g/mol
Exact Mass502.13
IUPAC NameN'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N1CCC(c2ccccc2C)C1.I
InChIInChI=1S/C22H26N6.HI/c1-17-8-6-7-11-20(17)18-12-13-27(15-18)22(23-2)24-14-21-26-25-16-28(21)19-9-4-3-5-10-19;/h3-11,16,18H,12-15H2,1-2H3,(H,23,24);1H
InChIKeyITLKBFNQQUJEEL-UHFFFAOYSA-N
XLogP3.76
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 53.76
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-N-[(1-methylimidazol-2-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide
CID 119142953
N'-methyl-3-(2-methylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142900
methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254453
N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119142894
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142946
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984621
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221013
4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290958
N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 119142931
N'-methyl-3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111723451
(2R)-2-ethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboxamide
CID 95285314
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 119142938) is N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nncn1-c1ccccc1)N1CCC(c2ccccc2C)C1.I.
What is the InChIKey of N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ITLKBFNQQUJEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6.HI/c1-17-8-6-7-11-20(17)18-12-13-27(15-18)22(23-2)24-14-21-26-25-16-28(21)19-9-4-3-5-10-19;/h3-11,16,18H,12-15H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119142938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).