N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C22H27IN6O — CID 119142830

IUPACN-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccnc1-n1ccnc1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C22H26N6O.HI/c1-23-22(26-14-18-4-3-10-25-21(18)28-13-11-24-16-28)27-12-9-19(15-27)17-5-7-20(29-2)8-6-17;/h3-8,10-11,13,16,19H,9,12,14-15H2,1-2H3,(H,23,26);1H
InChIKeyWYLMGVXMWYLGPM-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.46
Rot. Bonds5

About N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119142830) has the molecular formula C22H27IN6O and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119142830
Molecular FormulaC22H27IN6O
Molecular Weight518.40 g/mol
Exact Mass518.13
IUPAC NameN-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccnc1-n1ccnc1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C22H26N6O.HI/c1-23-22(26-14-18-4-3-10-25-21(18)28-13-11-24-16-28)27-12-9-19(15-27)17-5-7-20(29-2)8-6-17;/h3-8,10-11,13,16,19H,9,12,14-15H2,1-2H3,(H,23,26);1H
InChIKeyWYLMGVXMWYLGPM-UHFFFAOYSA-N
XLogP3.46
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.46
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119114539
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142670
N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 119142539
N-[(2,3-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731366
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731410
N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731470
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732247
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731036
3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732216

Frequently Asked Questions

What is the IUPAC name of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 119142830) is N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccnc1-n1ccnc1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WYLMGVXMWYLGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O.HI/c1-23-22(26-14-18-4-3-10-25-21(18)28-13-11-24-16-28)27-12-9-19(15-27)17-5-7-20(29-2)8-6-17;/h3-8,10-11,13,16,19H,9,12,14-15H2,1-2H3,(H,23,26);1H.
What are the key properties of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119142830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).