1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine

C20H28N4O — CID 111275675

IUPAC1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
SMILESCCN/C(=N\CCc1cccnc1)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C20H28N4O/c1-4-22-20(23-14-12-17-7-6-13-21-15-17)24(3)16-18-8-10-19(11-9-18)25-5-2/h6-11,13,15H,4-5,12,14,16H2,1-3H3,(H,22,23)
InChIKeyHQFPSXGADORXGL-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.12
Rot. Bonds8

About 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine

1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine (PubChem CID 111275675) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
PubChem CID111275675
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
SMILESCCN/C(=N\CCc1cccnc1)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C20H28N4O/c1-4-22-20(23-14-12-17-7-6-13-21-15-17)24(3)16-18-8-10-19(11-9-18)25-5-2/h6-11,13,15H,4-5,12,14,16H2,1-3H3,(H,22,23)
InChIKeyHQFPSXGADORXGL-UHFFFAOYSA-N
XLogP3.12
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.12
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-benzyl-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 110951910
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111297488
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111274737
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402001
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 109392002
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine
CID 111275155
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111275625
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154
ethyl 4-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butanoate
CID 111275379
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111274728
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514027

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine (CID 111275675) is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine is CCN/C(=N\CCc1cccnc1)N(C)Cc1ccc(OCC)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine?
The InChIKey is HQFPSXGADORXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-4-22-20(23-14-12-17-7-6-13-21-15-17)24(3)16-18-8-10-19(11-9-18)25-5-2/h6-11,13,15H,4-5,12,14,16H2,1-3H3,(H,22,23).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine?
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine has a molecular weight of 340.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine is sourced from PubChem (CID 111275675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).