1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione

C22H27FN4O3 — CID 76821075

IUPAC1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione
SMILESCCCN1C(=O)NC(Nc2ccc(OC(C)C)c(F)c2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H27FN4O3/c1-4-12-26-21(28)25-20(27(22(26)29)14-16-8-6-5-7-9-16)24-17-10-11-19(18(23)13-17)30-15(2)3/h5-11,13,15,20,24H,4,12,14H2,1-3H3,(H,25,28)
InChIKeyGBQMPGKIMXAMBP-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.37
Rot. Bonds8

About 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione

1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione (PubChem CID 76821075) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione
PubChem CID76821075
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione
SMILESCCCN1C(=O)NC(Nc2ccc(OC(C)C)c(F)c2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H27FN4O3/c1-4-12-26-21(28)25-20(27(22(26)29)14-16-8-6-5-7-9-16)24-17-10-11-19(18(23)13-17)30-15(2)3/h5-11,13,15,20,24H,4,12,14H2,1-3H3,(H,25,28)
InChIKeyGBQMPGKIMXAMBP-UHFFFAOYSA-N
XLogP4.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione (CID 76821075) is 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione is CCCN1C(=O)NC(Nc2ccc(OC(C)C)c(F)c2)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione?
The InChIKey is GBQMPGKIMXAMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-4-12-26-21(28)25-20(27(22(26)29)14-16-8-6-5-7-9-16)24-17-10-11-19(18(23)13-17)30-15(2)3/h5-11,13,15,20,24H,4,12,14H2,1-3H3,(H,25,28).
What are the key properties of 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione?
1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione has a molecular weight of 414.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).