1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine

C18H31N3O — CID 111227861

IUPAC1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
SMILESCCC/N=C(\NCC)NCCCCOCCc1ccccc1
InChIInChI=1S/C18H31N3O/c1-3-13-20-18(19-4-2)21-14-8-9-15-22-16-12-17-10-6-5-7-11-17/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H2,19,20,21)
InChIKeyTZAYSHGPXOKSAE-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.99
Rot. Bonds11

About 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine

1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine (PubChem CID 111227861) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
PubChem CID111227861
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
SMILESCCC/N=C(\NCC)NCCCCOCCc1ccccc1
InChIInChI=1S/C18H31N3O/c1-3-13-20-18(19-4-2)21-14-8-9-15-22-16-12-17-10-6-5-7-11-17/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H2,19,20,21)
InChIKeyTZAYSHGPXOKSAE-UHFFFAOYSA-N
XLogP2.99
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

1-ethyl-3-(2-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111345758
N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926996
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine
CID 109419646
1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111199186
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111404809
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377774
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111714875
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111593579
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111607438

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine?
The IUPAC name of 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine (CID 111227861) is 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine.
What is the SMILES notation for 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine?
The canonical SMILES for 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine is CCC/N=C(\NCC)NCCCCOCCc1ccccc1.
What is the InChIKey of 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine?
The InChIKey is TZAYSHGPXOKSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-3-13-20-18(19-4-2)21-14-8-9-15-22-16-12-17-10-6-5-7-11-17/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine?
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine has a molecular weight of 305.47 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine is sourced from PubChem (CID 111227861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).