N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H27IN4O — CID 110955113

IUPACN-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)N1CCCC1.I
InChIInChI=1S/C20H26N4O.HI/c1-2-21-20(24-12-6-7-13-24)23-15-18-10-11-22-19(14-18)25-16-17-8-4-3-5-9-17;/h3-5,8-11,14H,2,6-7,12-13,15-16H2,1H3,(H,21,23);1H
InChIKeyMHAPGIHWUIURHD-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.84
Rot. Bonds6

About N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110955113) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110955113
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC NameN-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)N1CCCC1.I
InChIInChI=1S/C20H26N4O.HI/c1-2-21-20(24-12-6-7-13-24)23-15-18-10-11-22-19(14-18)25-16-17-8-4-3-5-9-17;/h3-5,8-11,14H,2,6-7,12-13,15-16H2,1H3,(H,21,23);1H
InChIKeyMHAPGIHWUIURHD-UHFFFAOYSA-N
XLogP3.84
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
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'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 110955114
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962082
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111747901
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955872
N-ethyl-4-(2-hydroxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185985
N-ethyl-N'-[(3-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956789
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955351
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527279
N-ethyl-4-phenyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962078
N-ethyl-N'-[(3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956795
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947611
3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111725649

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 110955113) is N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is MHAPGIHWUIURHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-2-21-20(24-12-6-7-13-24)23-15-18-10-11-22-19(14-18)25-16-17-8-4-3-5-9-17;/h3-5,8-11,14H,2,6-7,12-13,15-16H2,1H3,(H,21,23);1H.
What are the key properties of N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110955113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).