1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine

C22H39N5 — CID 111719184

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(C)CC1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C22H39N5/c1-5-23-22(25-17-20-12-15-26(3)16-13-20)24-14-11-19(2)27(4)18-21-9-7-6-8-10-21/h6-10,19-20H,5,11-18H2,1-4H3,(H2,23,24,25)
InChIKeyGRTMEPXEIMTCCK-UHFFFAOYSA-N
MW373.59 g/mol
LogP2.79
Rot. Bonds9

About 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine

1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine (PubChem CID 111719184) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
PubChem CID111719184
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(C)CC1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C22H39N5/c1-5-23-22(25-17-20-12-15-26(3)16-13-20)24-14-11-19(2)27(4)18-21-9-7-6-8-10-21/h6-10,19-20H,5,11-18H2,1-4H3,(H2,23,24,25)
InChIKeyGRTMEPXEIMTCCK-UHFFFAOYSA-N
XLogP2.79
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
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-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111719671
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719896
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403317
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111395721
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
1-[3-[benzyl(methyl)amino]butyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111719613
N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719510
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine (CID 111719184) is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(C)CC1)NCCC(C)N(C)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
The InChIKey is GRTMEPXEIMTCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-5-23-22(25-17-20-12-15-26(3)16-13-20)24-14-11-19(2)27(4)18-21-9-7-6-8-10-21/h6-10,19-20H,5,11-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine has a molecular weight of 373.59 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111719184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).