1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

C23H39FN4O — CID 110997915

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C23H39FN4O/c1-5-28(6-2)14-8-9-19(3)27-22(25-4)26-18-23(12-15-29-16-13-23)20-10-7-11-21(24)17-20/h7,10-11,17,19H,5-6,8-9,12-16,18H2,1-4H3,(H2,25,26,27)
InChIKeyJLZBIXYOYMBGRD-UHFFFAOYSA-N
MW406.59 g/mol
LogP3.55
Rot. Bonds10

About 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 110997915) has the molecular formula C23H39FN4O and a molecular weight of 406.59 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID110997915
Molecular FormulaC23H39FN4O
Molecular Weight406.59 g/mol
Exact Mass406.31
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C23H39FN4O/c1-5-28(6-2)14-8-9-19(3)27-22(25-4)26-18-23(12-15-29-16-13-23)20-10-7-11-21(24)17-20/h7,10-11,17,19H,5-6,8-9,12-16,18H2,1-4H3,(H2,25,26,27)
InChIKeyJLZBIXYOYMBGRD-UHFFFAOYSA-N
XLogP3.55
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 53.55
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-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111890909
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111124119
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474784
2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110998658
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110999694
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-[5-(diethylamino)pentan-2-yl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
CID 110999139
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111278395
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111826817
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111638544

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 110997915) is 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCC1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is JLZBIXYOYMBGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN4O/c1-5-28(6-2)14-8-9-19(3)27-22(25-4)26-18-23(12-15-29-16-13-23)20-10-7-11-21(24)17-20/h7,10-11,17,19H,5-6,8-9,12-16,18H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 406.59 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 110997915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).