1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione

C22H27ClN4O3 — CID 76821207

IUPAC1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H27ClN4O3/c1-14(2)27-21(28)25-20(24-18-9-11-19(12-10-18)30-15(3)4)26(22(27)29)13-16-5-7-17(23)8-6-16/h5-12,14-15,20,24H,13H2,1-4H3,(H,25,28)
InChIKeyUOUNLQXZPUAAMH-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.88
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione

1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione (PubChem CID 76821207) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
PubChem CID76821207
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H27ClN4O3/c1-14(2)27-21(28)25-20(24-18-9-11-19(12-10-18)30-15(3)4)26(22(27)29)13-16-5-7-17(23)8-6-16/h5-12,14-15,20,24H,13H2,1-4H3,(H,25,28)
InChIKeyUOUNLQXZPUAAMH-UHFFFAOYSA-N
XLogP4.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.88
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-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione (CID 76821207) is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione is CC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione?
The InChIKey is UOUNLQXZPUAAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-14(2)27-21(28)25-20(24-18-9-11-19(12-10-18)30-15(3)4)26(22(27)29)13-16-5-7-17(23)8-6-16/h5-12,14-15,20,24H,13H2,1-4H3,(H,25,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione has a molecular weight of 430.94 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).