3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide

C17H24N6O — CID 111732077

IUPAC3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nncn1C)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C17H24N6O/c1-18-17(19-10-16-21-20-12-22(16)2)23-9-8-14(11-23)13-4-6-15(24-3)7-5-13/h4-7,12,14H,8-11H2,1-3H3,(H,18,19)
InChIKeyLSPHIJZCORKYKP-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.39
Rot. Bonds4

About 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide

3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111732077) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111732077
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nncn1C)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C17H24N6O/c1-18-17(19-10-16-21-20-12-22(16)2)23-9-8-14(11-23)13-4-6-15(24-3)7-5-13/h4-7,12,14H,8-11H2,1-3H3,(H,18,19)
InChIKeyLSPHIJZCORKYKP-UHFFFAOYSA-N
XLogP1.39
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731951
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111290289
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731410
N-(5-methoxypentyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731444
N-[(2,3-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731366
3-(4-methoxyphenyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111731621
N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111731583
3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111731081

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide (CID 111732077) is 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide is C/N=C(\NCc1nncn1C)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is LSPHIJZCORKYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-18-17(19-10-16-21-20-12-22(16)2)23-9-8-14(11-23)13-4-6-15(24-3)7-5-13/h4-7,12,14H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide?
3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 328.42 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111732077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).