N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide

C22H35N3O3 — CID 111958867

IUPACN'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc2c1OC(C)(C)C2)N1CCC(OCC)CC1
InChIInChI=1S/C22H35N3O3/c1-5-23-21(25-13-10-18(11-14-25)26-6-2)24-12-15-27-19-9-7-8-17-16-22(3,4)28-20(17)19/h7-9,18H,5-6,10-16H2,1-4H3,(H,23,24)
InChIKeyMPHFEDFLSNZZNK-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.25
Rot. Bonds7

About N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide

N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide (PubChem CID 111958867) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
PubChem CID111958867
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC NameN'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc2c1OC(C)(C)C2)N1CCC(OCC)CC1
InChIInChI=1S/C22H35N3O3/c1-5-23-21(25-13-10-18(11-14-25)26-6-2)24-12-15-27-19-9-7-8-17-16-22(3,4)28-20(17)19/h7-9,18H,5-6,10-16H2,1-4H3,(H,23,24)
InChIKeyMPHFEDFLSNZZNK-UHFFFAOYSA-N
XLogP3.25
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-ethyl-N'-[2-(3-methoxyphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959158
N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958879
N'-[3-(2,6-dimethylphenoxy)propyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958420
4-ethoxy-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperidine-1-carboximidamide
CID 111958661
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N'-[2-(3-chlorophenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959364
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017837
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958721
4-ethoxy-N-ethyl-N'-(3-phenylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111958824

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide (CID 111958867) is N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide is CCN/C(=N\CCOc1cccc2c1OC(C)(C)C2)N1CCC(OCC)CC1.
What is the InChIKey of N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The InChIKey is MPHFEDFLSNZZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-5-23-21(25-13-10-18(11-14-25)26-6-2)24-12-15-27-19-9-7-8-17-16-22(3,4)28-20(17)19/h7-9,18H,5-6,10-16H2,1-4H3,(H,23,24).
What are the key properties of N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide has a molecular weight of 389.54 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111958867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).