1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine

C23H36N6 — CID 109404653

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C23H36N6/c1-6-24-23(26-17-21-13-10-14-22(27-21)28(3)4)25-16-15-19(2)29(5)18-20-11-8-7-9-12-20/h7-14,19H,6,15-18H2,1-5H3,(H2,24,25,26)
InChIKeyZGWITIYNPYAUDY-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.11
Rot. Bonds10

About 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine

1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine (PubChem CID 109404653) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
PubChem CID109404653
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C23H36N6/c1-6-24-23(26-17-21-13-10-14-22(27-21)28(3)4)25-16-15-19(2)29(5)18-20-11-8-7-9-12-20/h7-14,19H,6,15-18H2,1-5H3,(H2,24,25,26)
InChIKeyZGWITIYNPYAUDY-UHFFFAOYSA-N
XLogP3.11
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine
CID 109403760
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 109403759
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111719265
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 109402595
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402645
1-butan-2-yl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109400599
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 109406993
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402737
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111719271
1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 109404766

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine (CID 109404653) is 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NCCC(C)N(C)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
The InChIKey is ZGWITIYNPYAUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-6-24-23(26-17-21-13-10-14-22(27-21)28(3)4)25-16-15-19(2)29(5)18-20-11-8-7-9-12-20/h7-14,19H,6,15-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine has a molecular weight of 396.58 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 109404653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).