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

C28H37FN4O4 — CID 44545636

IUPAC2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]-1,1,3,3-tetramethylguanidine
SMILESCC(=O)c1c(OCCN=C(N(C)C)N(C)C)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C28H37FN4O4/c1-17(21-9-11-22(29)12-10-21)13-15-35-27-25(36-16-14-30-28(32(5)6)33(7)8)23(19(3)34)18(2)24-26(27)37-20(4)31-24/h9-12,17H,13-16H2,1-8H3
InChIKeyGEWYQIHSSRMZRA-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.22
Rot. Bonds10

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

2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]-1,1,3,3-tetramethylguanidine (PubChem CID 44545636) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 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]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]-1,1,3,3-tetramethylguanidine
PubChem CID44545636
Molecular FormulaC28H37FN4O4
Molecular Weight512.63 g/mol
Exact Mass512.28
IUPAC Name2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]-1,1,3,3-tetramethylguanidine
SMILESCC(=O)c1c(OCCN=C(N(C)C)N(C)C)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C28H37FN4O4/c1-17(21-9-11-22(29)12-10-21)13-15-35-27-25(36-16-14-30-28(32(5)6)33(7)8)23(19(3)34)18(2)24-26(27)37-20(4)31-24/h9-12,17H,13-16H2,1-8H3
InChIKeyGEWYQIHSSRMZRA-UHFFFAOYSA-N
XLogP5.22
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
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]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]-1,1,3,3-tetramethylguanidine (CID 44545636) is 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]-1,1,3,3-tetramethylguanidine.
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]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]-1,1,3,3-tetramethylguanidine is CC(=O)c1c(OCCN=C(N(C)C)N(C)C)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]-1,1,3,3-tetramethylguanidine?
The InChIKey is GEWYQIHSSRMZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-17(21-9-11-22(29)12-10-21)13-15-35-27-25(36-16-14-30-28(32(5)6)33(7)8)23(19(3)34)18(2)24-26(27)37-20(4)31-24/h9-12,17H,13-16H2,1-8H3.
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]-1,1,3,3-tetramethylguanidine?
2-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-6-yl]oxy]ethyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 512.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 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]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 44545636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).