N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide

C18H29N3O2 — CID 111211849

IUPACN'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)N1CCC(C)CC1
InChIInChI=1S/C18H29N3O2/c1-5-19-18(21-10-8-14(2)9-11-21)20-13-15-6-7-16(22-3)17(12-15)23-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,19,20)
InChIKeyOOLHERVMHUEEFO-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.90
Rot. Bonds5

About N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide

N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide (PubChem CID 111211849) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
PubChem CID111211849
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC NameN'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)N1CCC(C)CC1
InChIInChI=1S/C18H29N3O2/c1-5-19-18(21-10-8-14(2)9-11-21)20-13-15-6-7-16(22-3)17(12-15)23-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,19,20)
InChIKeyOOLHERVMHUEEFO-UHFFFAOYSA-N
XLogP2.90
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.90
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'}

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Related Compounds

N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111209969
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211038
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211097
N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111980029
methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254517
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244
4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143913
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
(3R)-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549999
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280

Frequently Asked Questions

What is the IUPAC name of N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide (CID 111211849) is N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)N1CCC(C)CC1.
What is the InChIKey of N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide?
The InChIKey is OOLHERVMHUEEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-5-19-18(21-10-8-14(2)9-11-21)20-13-15-6-7-16(22-3)17(12-15)23-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,19,20).
What are the key properties of N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide?
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide has a molecular weight of 319.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111211849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).