1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine

C23H40N4O — CID 111945853

IUPAC1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(CN2CC(C)CC(C)C2)cc1
InChIInChI=1S/C23H40N4O/c1-5-28-13-7-6-12-25-23(24-4)26-15-21-8-10-22(11-9-21)18-27-16-19(2)14-20(3)17-27/h8-11,19-20H,5-7,12-18H2,1-4H3,(H2,24,25,26)
InChIKeyNPFUKUPYGKBUPQ-UHFFFAOYSA-N
MW388.60 g/mol
LogP3.65
Rot. Bonds10

About 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine

1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111945853) has the molecular formula C23H40N4O and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111945853
Molecular FormulaC23H40N4O
Molecular Weight388.60 g/mol
Exact Mass388.32
IUPAC Name1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(CN2CC(C)CC(C)C2)cc1
InChIInChI=1S/C23H40N4O/c1-5-28-13-7-6-12-25-23(24-4)26-15-21-8-10-22(11-9-21)18-27-16-19(2)14-20(3)17-27/h8-11,19-20H,5-7,12-18H2,1-4H3,(H2,24,25,26)
InChIKeyNPFUKUPYGKBUPQ-UHFFFAOYSA-N
XLogP3.65
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111224444
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643743
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946144
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111222359
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233327
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053565
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111943883
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401386
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411755
1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111763953

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine (CID 111945853) is 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCc1ccc(CN2CC(C)CC(C)C2)cc1.
What is the InChIKey of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is NPFUKUPYGKBUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O/c1-5-28-13-7-6-12-25-23(24-4)26-15-21-8-10-22(11-9-21)18-27-16-19(2)14-20(3)17-27/h8-11,19-20H,5-7,12-18H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 388.60 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111945853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).