N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C25H32IN5O — CID 111526075

IUPACN-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H31N5O.HI/c1-2-26-25(28-16-24-27-15-23(29-24)22-11-7-4-8-12-22)30-14-13-21(17-30)19-31-18-20-9-5-3-6-10-20;/h3-12,15,21H,2,13-14,16-19H2,1H3,(H,26,28)(H,27,29);1H
InChIKeyFKFNKIUFKSVDTN-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.70
Rot. Bonds8

About N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111526075) has the molecular formula C25H32IN5O and a molecular weight of 545.47 g/mol. Its IUPAC name is N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111526075
Molecular FormulaC25H32IN5O
Molecular Weight545.47 g/mol
Exact Mass545.17
IUPAC NameN-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H31N5O.HI/c1-2-26-25(28-16-24-27-15-23(29-24)22-11-7-4-8-12-22)30-14-13-21(17-30)19-31-18-20-9-5-3-6-10-20;/h3-12,15,21H,2,13-14,16-19H2,1H3,(H,26,28)(H,27,29);1H
InChIKeyFKFNKIUFKSVDTN-UHFFFAOYSA-N
XLogP4.70
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527064
N-ethyl-4-phenoxy-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]piperidine-1-carboximidamide
CID 109427575
N-ethyl-3-(phenylmethoxymethyl)-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111525796
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526031
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527279
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527344
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527334
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111526075) is N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is FKFNKIUFKSVDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.HI/c1-2-26-25(28-16-24-27-15-23(29-24)22-11-7-4-8-12-22)30-14-13-21(17-30)19-31-18-20-9-5-3-6-10-20;/h3-12,15,21H,2,13-14,16-19H2,1H3,(H,26,28)(H,27,29);1H.
What are the key properties of N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111526075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).