N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

C20H32F2IN3O3 — CID 111959144

IUPACN'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C20H31F2N3O3.HI/c1-4-23-20(25-11-9-16(10-12-25)26-5-2)24-14-15-7-8-17(28-19(21)22)18(13-15)27-6-3;/h7-8,13,16,19H,4-6,9-12,14H2,1-3H3,(H,23,24);1H
InChIKeyKLDNKPXDSVZROI-UHFFFAOYSA-N
MW527.39 g/mol
LogP4.27
Rot. Bonds9

About N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111959144) has the molecular formula C20H32F2IN3O3 and a molecular weight of 527.39 g/mol. Its IUPAC name is N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111959144
Molecular FormulaC20H32F2IN3O3
Molecular Weight527.39 g/mol
Exact Mass527.15
IUPAC NameN'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C20H31F2N3O3.HI/c1-4-23-20(25-11-9-16(10-12-25)26-5-2)24-14-15-7-8-17(28-19(21)22)18(13-15)27-6-3;/h7-8,13,16,19H,4-6,9-12,14H2,1-3H3,(H,23,24);1H
InChIKeyKLDNKPXDSVZROI-UHFFFAOYSA-N
XLogP4.27
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 54.27
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

4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742514
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960032
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959786
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960418
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211097
4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111959457
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017023
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (CID 111959144) is N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)N1CCC(OCC)CC1.I.
What is the InChIKey of N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is KLDNKPXDSVZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O3.HI/c1-4-23-20(25-11-9-16(10-12-25)26-5-2)24-14-15-7-8-17(28-19(21)22)18(13-15)27-6-3;/h7-8,13,16,19H,4-6,9-12,14H2,1-3H3,(H,23,24);1H.
What are the key properties of N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 527.39 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111959144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).