1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine

C16H27N3O — CID 111159005

IUPAC1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
SMILESCCCCN(C)/C(=N/CCOc1ccccc1)NCC
InChIInChI=1S/C16H27N3O/c1-4-6-13-19(3)16(17-5-2)18-12-14-20-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H,17,18)
InChIKeyZMSHISPADNEVGF-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.76
Rot. Bonds8

About 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine

1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine (PubChem CID 111159005) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
PubChem CID111159005
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
SMILESCCCCN(C)/C(=N/CCOc1ccccc1)NCC
InChIInChI=1S/C16H27N3O/c1-4-6-13-19(3)16(17-5-2)18-12-14-20-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H,17,18)
InChIKeyZMSHISPADNEVGF-UHFFFAOYSA-N
XLogP2.76
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N-propylpropanamide
CID 111274029
1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111158413
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111273809
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111273666
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine (CID 111159005) is 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine is CCCCN(C)/C(=N/CCOc1ccccc1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine?
The InChIKey is ZMSHISPADNEVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-6-13-19(3)16(17-5-2)18-12-14-20-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H,17,18).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine?
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111159005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).