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

C21H29IN4O2 — CID 111731470

IUPACN-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOc1cc(CN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)ccn1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-27-20-13-16(9-11-23-20)14-24-21(22-2)25-12-10-18(15-25)17-5-7-19(26-3)8-6-17;/h5-9,11,13,18H,4,10,12,14-15H2,1-3H3,(H,22,24);1H
InChIKeyNFXOITIUCHETCN-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.67
Rot. Bonds6

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

N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111731470) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111731470
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOc1cc(CN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)ccn1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-27-20-13-16(9-11-23-20)14-24-21(22-2)25-12-10-18(15-25)17-5-7-19(26-3)8-6-17;/h5-9,11,13,18H,4,10,12,14-15H2,1-3H3,(H,22,24);1H
InChIKeyNFXOITIUCHETCN-UHFFFAOYSA-N
XLogP3.67
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.67
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-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731203
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731918
2-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111731295
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732241
N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111732059
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142830
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
N-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111731026
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144599

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111731470) is N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is CCOc1cc(CN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)ccn1.I.
What is the InChIKey of N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NFXOITIUCHETCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-4-27-20-13-16(9-11-23-20)14-24-21(22-2)25-12-10-18(15-25)17-5-7-19(26-3)8-6-17;/h5-9,11,13,18H,4,10,12,14-15H2,1-3H3,(H,22,24);1H.
What are the key properties of N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111731470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).