3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine

C20H36N4O — CID 111273245

IUPAC3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCCCN(C)C(C)C)N(C)CCOc1ccccc1
InChIInChI=1S/C20H36N4O/c1-6-21-20(22-14-10-11-15-23(4)18(2)3)24(5)16-17-25-19-12-8-7-9-13-19/h7-9,12-13,18H,6,10-11,14-17H2,1-5H3,(H,21,22)
InChIKeyNOHVFEIMMLUFAW-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.08
Rot. Bonds11

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

3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine (PubChem CID 111273245) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
PubChem CID111273245
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCCCN(C)C(C)C)N(C)CCOc1ccccc1
InChIInChI=1S/C20H36N4O/c1-6-21-20(22-14-10-11-15-23(4)18(2)3)24(5)16-17-25-19-12-8-7-9-13-19/h7-9,12-13,18H,6,10-11,14-17H2,1-5H3,(H,21,22)
InChIKeyNOHVFEIMMLUFAW-UHFFFAOYSA-N
XLogP3.08
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
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

2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111273809
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111274737
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111273666
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine (CID 111273245) is 3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine is CCN/C(=N\CCCCN(C)C(C)C)N(C)CCOc1ccccc1.
What is the InChIKey of 3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine?
The InChIKey is NOHVFEIMMLUFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-6-21-20(22-14-10-11-15-23(4)18(2)3)24(5)16-17-25-19-12-8-7-9-13-19/h7-9,12-13,18H,6,10-11,14-17H2,1-5H3,(H,21,22).
What are the key properties of 3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine?
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine has a molecular weight of 348.54 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111273245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).