2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

C30H39Cl2N3O4 — CID 20601176

About 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601176) has the molecular formula C30H39Cl2N3O4 and a molecular weight of 576.57 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
• PubChem CID: 20601176
• Molecular Formula: C30H39Cl2N3O4
• Molecular Weight: 576.57 g/mol
• Exact Mass: 575.23
• IUPAC Name: 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
• SMILES: CCCCCCCCNC(=O)CC1(CC(=O)O)CN(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(C)cc2)C1
• InChI: InChI=1S/C30H39Cl2N3O4/c1-3-4-5-6-7-8-15-33-27(36)17-30(18-28(37)38)20-34(19-23-11-12-24(31)16-26(23)32)29(39)35(21-30)25-13-9-22(2)10-14-25/h9-14,16H,3-8,15,17-21H2,1-2H3,(H,33,36)(H,37,38)
• InChIKey: HTPUMFJVFHVNCT-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?

The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601176) is 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.

What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?

The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is CCCCCCCCNC(=O)CC1(CC(=O)O)CN(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(C)cc2)C1.

What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?

The InChIKey is HTPUMFJVFHVNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N3O4/c1-3-4-5-6-7-8-15-33-27(36)17-30(18-28(37)38)20-34(19-23-11-12-24(31)16-26(23)32)29(39)35(21-30)25-13-9-22(2)10-14-25/h9-14,16H,3-8,15,17-21H2,1-2H3,(H,33,36)(H,37,38).

What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?

2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 576.57 g/mol, XLogP of 7.07, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).