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

C28H36Cl2N4O4 — CID 20601168

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

2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601168) has the molecular formula C28H36Cl2N4O4 and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• PubChem CID: 20601168
• Molecular Formula: C28H36Cl2N4O4
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.21
• IUPAC Name: 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• SMILES: Cc1ccc(N2CC(CC(=O)O)(CC(=O)N(C)CCCN(C)C)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C28H36Cl2N4O4/c1-20-6-10-23(11-7-20)34-19-28(16-26(36)37,15-25(35)32(4)13-5-12-31(2)3)18-33(27(34)38)17-21-8-9-22(29)14-24(21)30/h6-11,14H,5,12-13,15-19H2,1-4H3,(H,36,37)
• InChIKey: KMFYBXYAWLNXED-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601168) is 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

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

The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is Cc1ccc(N2CC(CC(=O)O)(CC(=O)N(C)CCCN(C)C)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1.

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

The InChIKey is KMFYBXYAWLNXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O4/c1-20-6-10-23(11-7-20)34-19-28(16-26(36)37,15-25(35)32(4)13-5-12-31(2)3)18-33(27(34)38)17-21-8-9-22(29)14-24(21)30/h6-11,14H,5,12-13,15-19H2,1-4H3,(H,36,37).

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

2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 563.53 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).