N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

C19H30F2IN3O2 — CID 111960032

IUPACN'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C19H29F2N3O2.HI/c1-3-22-19(24-10-8-16(9-11-24)25-4-2)23-13-15-6-5-7-17(12-15)26-14-18(20)21;/h5-7,12,16,18H,3-4,8-11,13-14H2,1-2H3,(H,22,23);1H
InChIKeySVYSTORTQUIPBT-UHFFFAOYSA-N
MW497.37 g/mol
LogP3.91
Rot. Bonds8

About N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111960032) has the molecular formula C19H30F2IN3O2 and a molecular weight of 497.37 g/mol. Its IUPAC name is N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111960032
Molecular FormulaC19H30F2IN3O2
Molecular Weight497.37 g/mol
Exact Mass497.14
IUPAC NameN'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C19H29F2N3O2.HI/c1-3-22-19(24-10-8-16(9-11-24)25-4-2)23-13-15-6-5-7-17(12-15)26-14-18(20)21;/h5-7,12,16,18H,3-4,8-11,13-14H2,1-2H3,(H,22,23);1H
InChIKeySVYSTORTQUIPBT-UHFFFAOYSA-N
XLogP3.91
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 53.91
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

4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111959457
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111958927
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959144
4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959118
4-ethoxy-N-ethyl-N'-[2-(3-methoxyphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959158
4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960810
N'-[2-(3-chlorophenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959364

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (CID 111960032) is N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)F)c1)N1CCC(OCC)CC1.I.
What is the InChIKey of N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is SVYSTORTQUIPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O2.HI/c1-3-22-19(24-10-8-16(9-11-24)25-4-2)23-13-15-6-5-7-17(12-15)26-14-18(20)21;/h5-7,12,16,18H,3-4,8-11,13-14H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 497.37 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111960032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).