3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid

C25H29Cl2N3O5 — CID 122197888

About 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid

3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 122197888) has the molecular formula C25H29Cl2N3O5 and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 122197888
• Molecular Formula: C25H29Cl2N3O5
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.15
• IUPAC Name: 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)Oc1ccc(NC2CC(=O)N(CC(C)(C)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)cc1Cl
• InChI: InChI=1S/C25H29Cl2N3O5/c1-15(2)35-20-10-9-18(11-19(20)27)28-21-12-22(31)30(14-25(3,4)23(32)33)24(34)29(21)13-16-5-7-17(26)8-6-16/h5-11,15,21,28H,12-14H2,1-4H3,(H,32,33)
• InChIKey: ZIIPJWPHWSDPMF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid (CID 122197888) is 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid is CC(C)Oc1ccc(NC2CC(=O)N(CC(C)(C)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)cc1Cl.

What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is ZIIPJWPHWSDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O5/c1-15(2)35-20-10-9-18(11-19(20)27)28-21-12-22(31)30(14-25(3,4)23(32)33)24(34)29(21)13-16-5-7-17(26)8-6-16/h5-11,15,21,28H,12-14H2,1-4H3,(H,32,33).

What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid?

3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 522.43 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 122197888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).