1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

C19H33FN4O — CID 111718552

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1)C(C)C
InChIInChI=1S/C19H33FN4O/c1-7-25-18(14(2)3)10-11-22-19(21-4)23-13-15-8-9-17(24(5)6)16(20)12-15/h8-9,12,14,18H,7,10-11,13H2,1-6H3,(H2,21,22,23)
InChIKeyJRXZSGHKVCMPHR-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.01
Rot. Bonds9

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (PubChem CID 111718552) has the molecular formula C19H33FN4O and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
PubChem CID111718552
Molecular FormulaC19H33FN4O
Molecular Weight352.50 g/mol
Exact Mass352.26
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1)C(C)C
InChIInChI=1S/C19H33FN4O/c1-7-25-18(14(2)3)10-11-22-19(21-4)23-13-15-8-9-17(24(5)6)16(20)12-15/h8-9,12,14,18H,7,10-11,13H2,1-6H3,(H2,21,22,23)
InChIKeyJRXZSGHKVCMPHR-UHFFFAOYSA-N
XLogP3.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.01
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-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-(3-ethoxy-4-methylpentyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111717230
1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111718108
1-[(4-cyanophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718336
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974222
4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245370
methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111718291
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111716942

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (CID 111718552) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is CCOC(CCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1)C(C)C.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The InChIKey is JRXZSGHKVCMPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FN4O/c1-7-25-18(14(2)3)10-11-22-19(21-4)23-13-15-8-9-17(24(5)6)16(20)12-15/h8-9,12,14,18H,7,10-11,13H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine has a molecular weight of 352.50 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is sourced from PubChem (CID 111718552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).