1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione

C21H25ClN4O4 — CID 76821375

IUPAC1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione
SMILESCCOc1ccc(NC2NC(=O)N(CCCO)C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN4O4/c1-2-30-18-10-8-17(9-11-18)23-19-24-20(28)25(12-3-13-27)21(29)26(19)14-15-4-6-16(22)7-5-15/h4-11,19,23,27H,2-3,12-14H2,1H3,(H,24,28)
InChIKeyMGUSGQKDQYPNGY-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.46
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione

1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione (PubChem CID 76821375) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione
PubChem CID76821375
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione
SMILESCCOc1ccc(NC2NC(=O)N(CCCO)C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN4O4/c1-2-30-18-10-8-17(9-11-18)23-19-24-20(28)25(12-3-13-27)21(29)26(19)14-15-4-6-16(22)7-5-15/h4-11,19,23,27H,2-3,12-14H2,1H3,(H,24,28)
InChIKeyMGUSGQKDQYPNGY-UHFFFAOYSA-N
XLogP3.46
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione (CID 76821375) is 1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione is CCOc1ccc(NC2NC(=O)N(CCCO)C(=O)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is MGUSGQKDQYPNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-2-30-18-10-8-17(9-11-18)23-19-24-20(28)25(12-3-13-27)21(29)26(19)14-15-4-6-16(22)7-5-15/h4-11,19,23,27H,2-3,12-14H2,1H3,(H,24,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 432.91 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).