N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide

C17H28IN3O — CID 110955255

IUPACN'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)N1CCCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(20-11-5-6-12-20)19-13-15-7-9-16(10-8-15)14-21-4-2;/h7-10H,3-6,11-14H2,1-2H3,(H,18,19);1H
InChIKeyUHKNNAQQNOKNOJ-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.40
Rot. Bonds6

About N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide

N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110955255) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110955255
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC NameN'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)N1CCCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(20-11-5-6-12-20)19-13-15-7-9-16(10-8-15)14-21-4-2;/h7-10H,3-6,11-14H2,1-2H3,(H,18,19);1H
InChIKeyUHKNNAQQNOKNOJ-UHFFFAOYSA-N
XLogP3.40
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993182
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205453
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300705
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956408
N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955435
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
N-ethyl-N'-[(3-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956789
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110955690
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
methyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252943

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide (CID 110955255) is N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(COCC)cc1)N1CCCC1.I.
What is the InChIKey of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UHKNNAQQNOKNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-18-17(20-11-5-6-12-20)19-13-15-7-9-16(10-8-15)14-21-4-2;/h7-10H,3-6,11-14H2,1-2H3,(H,18,19);1H.
What are the key properties of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110955255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).