2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid

C31H32Cl2N4O4 — CID 20601103

About 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid

2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601103) has the molecular formula C31H32Cl2N4O4 and a molecular weight of 595.53 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
• PubChem CID: 20601103
• Molecular Formula: C31H32Cl2N4O4
• Molecular Weight: 595.53 g/mol
• Exact Mass: 594.18
• IUPAC Name: 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
• SMILES: O=C(O)CC1CN(Cc2ccc(Cl)cc2Cl)C(=O)N(Cc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)C1
• InChI: InChI=1S/C31H32Cl2N4O4/c32-25-11-10-24(28(33)17-25)21-37-19-22(16-29(38)39)18-36(31(37)41)20-23-6-4-5-9-27(23)30(40)35-14-12-34(13-15-35)26-7-2-1-3-8-26/h1-11,17,22H,12-16,18-21H2,(H,38,39)
• InChIKey: RSBQRRKNOVLCQR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	5.48
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]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid?

The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid (CID 20601103) is 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid.

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

The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid is O=C(O)CC1CN(Cc2ccc(Cl)cc2Cl)C(=O)N(Cc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)C1.

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

The InChIKey is RSBQRRKNOVLCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O4/c32-25-11-10-24(28(33)17-25)21-37-19-22(16-29(38)39)18-36(31(37)41)20-23-6-4-5-9-27(23)30(40)35-14-12-34(13-15-35)26-7-2-1-3-8-26/h1-11,17,22H,12-16,18-21H2,(H,38,39).

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

2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid has a molecular weight of 595.53 g/mol, XLogP of 5.48, 8 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]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).