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

C19H33FN4 — CID 111228989

IUPAC1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN/C(=N\CCCCN(C)C(C)C)NCCc1ccc(F)cc1
InChIInChI=1S/C19H33FN4/c1-5-21-19(22-13-6-7-15-24(4)16(2)3)23-14-12-17-8-10-18(20)11-9-17/h8-11,16H,5-7,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyJSTCBIDDFSKRNH-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.04
Rot. Bonds10

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

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine (PubChem CID 111228989) has the molecular formula C19H33FN4 and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
PubChem CID111228989
Molecular FormulaC19H33FN4
Molecular Weight336.50 g/mol
Exact Mass336.27
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN/C(=N\CCCCN(C)C(C)C)NCCc1ccc(F)cc1
InChIInChI=1S/C19H33FN4/c1-5-21-19(22-13-6-7-15-24(4)16(2)3)23-14-12-17-8-10-18(20)11-9-17/h8-11,16H,5-7,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyJSTCBIDDFSKRNH-UHFFFAOYSA-N
XLogP3.04
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.04
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-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111228988
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295313
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230209
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230673
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111355622
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652910
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617
1-ethyl-3-(2-methoxyethyl)-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 110942648
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111499400
ethyl 4-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111230244
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111394956

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine (CID 111228989) is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine is CCN/C(=N\CCCCN(C)C(C)C)NCCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The InChIKey is JSTCBIDDFSKRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FN4/c1-5-21-19(22-13-6-7-15-24(4)16(2)3)23-14-12-17-8-10-18(20)11-9-17/h8-11,16H,5-7,12-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine has a molecular weight of 336.50 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine is sourced from PubChem (CID 111228989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).