1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C23H41N5O — CID 111411311

IUPAC1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCCN(C)CCOC
InChIInChI=1S/C23H41N5O/c1-4-24-23(25-13-8-14-27(2)17-18-29-3)26-19-21-9-11-22(12-10-21)20-28-15-6-5-7-16-28/h9-12H,4-8,13-20H2,1-3H3,(H2,24,25,26)
InChIKeyIHNGLDDZIIASJF-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.70
Rot. Bonds12

About 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111411311) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111411311
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCCN(C)CCOC
InChIInChI=1S/C23H41N5O/c1-4-24-23(25-13-8-14-27(2)17-18-29-3)26-19-21-9-11-22(12-10-21)20-28-15-6-5-7-16-28/h9-12H,4-8,13-20H2,1-3H3,(H2,24,25,26)
InChIKeyIHNGLDDZIIASJF-UHFFFAOYSA-N
XLogP2.70
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393808
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411229
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651634
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111131985
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394556
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411091
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973499
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393458
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393836
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-ethyl-3-(3-methoxypropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975953
1-ethyl-3-(3-methoxypropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110976827

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111411311) is 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCCN(C)CCOC.
What is the InChIKey of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is IHNGLDDZIIASJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-4-24-23(25-13-8-14-27(2)17-18-29-3)26-19-21-9-11-22(12-10-21)20-28-15-6-5-7-16-28/h9-12H,4-8,13-20H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111411311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).