2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine

C24H29FN4O4 — CID 44545639

IUPAC2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine
SMILESCC(=O)c1c(OCCN=C(N)N)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C24H29FN4O4/c1-13(17-5-7-18(25)8-6-17)9-11-31-23-21(32-12-10-28-24(26)27)19(15(3)30)14(2)20-22(23)33-16(4)29-20/h5-8,13H,9-12H2,1-4H3,(H4,26,27,28)
InChIKeyZJTRXUUBTHZBHN-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.01
Rot. Bonds10

About 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine

2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine (PubChem CID 44545639) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine
PubChem CID44545639
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine
SMILESCC(=O)c1c(OCCN=C(N)N)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C24H29FN4O4/c1-13(17-5-7-18(25)8-6-17)9-11-31-23-21(32-12-10-28-24(26)27)19(15(3)30)14(2)20-22(23)33-16(4)29-20/h5-8,13H,9-12H2,1-4H3,(H4,26,27,28)
InChIKeyZJTRXUUBTHZBHN-UHFFFAOYSA-N
XLogP4.01
TPSA125.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine?
The IUPAC name of 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine (CID 44545639) is 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine?
The canonical SMILES for 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine is CC(=O)c1c(OCCN=C(N)N)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C.
What is the InChIKey of 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine?
The InChIKey is ZJTRXUUBTHZBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-13(17-5-7-18(25)8-6-17)9-11-31-23-21(32-12-10-28-24(26)27)19(15(3)30)14(2)20-22(23)33-16(4)29-20/h5-8,13H,9-12H2,1-4H3,(H4,26,27,28).
What are the key properties of 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine?
2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine has a molecular weight of 456.52 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]guanidine is sourced from PubChem (CID 44545639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).