N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide

C18H29N3O — CID 111143828

IUPACN-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(COC)c1)N1CCCC(C)C1
InChIInChI=1S/C18H29N3O/c1-4-19-18(21-10-6-7-15(2)13-21)20-12-16-8-5-9-17(11-16)14-22-3/h5,8-9,11,15H,4,6-7,10,12-14H2,1-3H3,(H,19,20)
InChIKeyDGYPZAPFKIOVKR-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.03
Rot. Bonds5

About N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide

N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 111143828) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
PubChem CID111143828
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(COC)c1)N1CCCC(C)C1
InChIInChI=1S/C18H29N3O/c1-4-19-18(21-10-6-7-15(2)13-21)20-12-16-8-5-9-17(11-16)14-22-3/h5,8-9,11,15H,4,6-7,10,12-14H2,1-3H3,(H,19,20)
InChIKeyDGYPZAPFKIOVKR-UHFFFAOYSA-N
XLogP3.03
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.03
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'}

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Related Compounds

N-ethyl-3-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111143934
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143913
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111143808
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111145941
tert-butyl N-[1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731019
(3R)-N-ethyl-3-hydroxy-N'-[[3-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551273
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144139
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide (CID 111143828) is N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide is CCN/C(=N\Cc1cccc(COC)c1)N1CCCC(C)C1.
What is the InChIKey of N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is DGYPZAPFKIOVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-19-18(21-10-6-7-15(2)13-21)20-12-16-8-5-9-17(11-16)14-22-3/h5,8-9,11,15H,4,6-7,10,12-14H2,1-3H3,(H,19,20).
What are the key properties of N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide?
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 303.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111143828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).