1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine

C21H32FN5O — CID 111718108

IUPAC1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(-n2ccnc2C)c(F)c1)C(C)C
InChIInChI=1S/C21H32FN5O/c1-6-28-20(15(2)3)9-10-25-21(23-5)26-14-17-7-8-19(18(22)13-17)27-12-11-24-16(27)4/h7-8,11-13,15,20H,6,9-10,14H2,1-5H3,(H2,23,25,26)
InChIKeySIVPTJVOPDUCDV-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.44
Rot. Bonds9

About 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine

1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (PubChem CID 111718108) has the molecular formula C21H32FN5O and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
PubChem CID111718108
Molecular FormulaC21H32FN5O
Molecular Weight389.52 g/mol
Exact Mass389.26
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(-n2ccnc2C)c(F)c1)C(C)C
InChIInChI=1S/C21H32FN5O/c1-6-28-20(15(2)3)9-10-25-21(23-5)26-14-17-7-8-19(18(22)13-17)27-12-11-24-16(27)4/h7-8,11-13,15,20H,6,9-10,14H2,1-5H3,(H2,23,25,26)
InChIKeySIVPTJVOPDUCDV-UHFFFAOYSA-N
XLogP3.44
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111944435
1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111247171
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135517
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183053
tert-butyl N-[2-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884201
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718552
tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886393
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377076
tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886392
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871343
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947902
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505315

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (CID 111718108) is 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is CCOC(CCN/C(=N\C)NCc1ccc(-n2ccnc2C)c(F)c1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The InChIKey is SIVPTJVOPDUCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O/c1-6-28-20(15(2)3)9-10-25-21(23-5)26-14-17-7-8-19(18(22)13-17)27-12-11-24-16(27)4/h7-8,11-13,15,20H,6,9-10,14H2,1-5H3,(H2,23,25,26).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine has a molecular weight of 389.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111718108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).