N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C25H32IN5O — CID 111731036

IUPACN-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1nccn1Cc1ccccc1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C25H31N5O.HI/c1-26-25(30-16-13-22(19-30)21-8-10-23(31-2)11-9-21)28-14-12-24-27-15-17-29(24)18-20-6-4-3-5-7-20;/h3-11,15,17,22H,12-14,16,18-19H2,1-2H3,(H,26,28);1H
InChIKeySUBQOWLRQLOJBQ-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.17
Rot. Bonds7

About N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111731036) has the molecular formula C25H32IN5O and a molecular weight of 545.47 g/mol. Its IUPAC name is N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111731036
Molecular FormulaC25H32IN5O
Molecular Weight545.47 g/mol
Exact Mass545.17
IUPAC NameN-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1nccn1Cc1ccccc1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C25H31N5O.HI/c1-26-25(30-16-13-22(19-30)21-8-10-23(31-2)11-9-21)28-14-12-24-27-15-17-29(24)18-20-6-4-3-5-7-20;/h3-11,15,17,22H,12-14,16,18-19H2,1-2H3,(H,26,28);1H
InChIKeySUBQOWLRQLOJBQ-UHFFFAOYSA-N
XLogP4.17
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.17
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

tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728816
N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481307
N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184809
3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732216
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
2-chloro-N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111731420
N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111731583
N-[(1-benzylimidazol-2-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111465680
N-[2-(1-benzylimidazol-2-yl)ethyl]-N',3-dimethyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490779
N'-methyl-3-phenyl-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723138
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142830
N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731470

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111731036) is N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1nccn1Cc1ccccc1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SUBQOWLRQLOJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.HI/c1-26-25(30-16-13-22(19-30)21-8-10-23(31-2)11-9-21)28-14-12-24-27-15-17-29(24)18-20-6-4-3-5-7-20;/h3-11,15,17,22H,12-14,16,18-19H2,1-2H3,(H,26,28);1H.
What are the key properties of N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111731036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).