3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine

C20H34N4O — CID 111282651

IUPAC3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(C)CC1)N(C)Cc1ccccc1OC
InChIInChI=1S/C20H34N4O/c1-5-21-20(22-13-10-17-11-14-23(2)15-12-17)24(3)16-18-8-6-7-9-19(18)25-4/h6-9,17H,5,10-16H2,1-4H3,(H,21,22)
InChIKeyPNSVUPCVTRNHNB-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.82
Rot. Bonds7

About 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine (PubChem CID 111282651) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
PubChem CID111282651
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(C)CC1)N(C)Cc1ccccc1OC
InChIInChI=1S/C20H34N4O/c1-5-21-20(22-13-10-17-11-14-23(2)15-12-17)24(3)16-18-8-6-7-9-19(18)25-4/h6-9,17H,5,10-16H2,1-4H3,(H,21,22)
InChIKeyPNSVUPCVTRNHNB-UHFFFAOYSA-N
XLogP2.82
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.82
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

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111281061
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111340926
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111282103
3-ethyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299471
2-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281735
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
N-cyclopropyl-4-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111281453
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111282485
2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111282334
N-cyclopropyl-2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
CID 111282550
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497584

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
The IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine (CID 111282651) is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine is CCN/C(=N\CCC1CCN(C)CC1)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
The InChIKey is PNSVUPCVTRNHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-5-21-20(22-13-10-17-11-14-23(2)15-12-17)24(3)16-18-8-6-7-9-19(18)25-4/h6-9,17H,5,10-16H2,1-4H3,(H,21,22).
What are the key properties of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine is sourced from PubChem (CID 111282651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).