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

C30H39Cl2N5O4 — CID 20601155

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

2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601155) has the molecular formula C30H39Cl2N5O4 and a molecular weight of 604.58 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-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-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• PubChem CID: 20601155
• Molecular Formula: C30H39Cl2N5O4
• Molecular Weight: 604.58 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• SMILES: Cc1ccc(N2CC(CC(=O)O)(CC(=O)N3CCN(CCN(C)C)CC3)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C30H39Cl2N5O4/c1-22-4-8-25(9-5-22)37-21-30(18-28(39)40,17-27(38)35-14-12-34(13-15-35)11-10-33(2)3)20-36(29(37)41)19-23-6-7-24(31)16-26(23)32/h4-9,16H,10-15,17-21H2,1-3H3,(H,39,40)
• InChIKey: IOTOFCDXQIMCGJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 87.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-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-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601155) is 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-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-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-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-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is Cc1ccc(N2CC(CC(=O)O)(CC(=O)N3CCN(CCN(C)C)CC3)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1.

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

The InChIKey is IOTOFCDXQIMCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N5O4/c1-22-4-8-25(9-5-22)37-21-30(18-28(39)40,17-27(38)35-14-12-34(13-15-35)11-10-33(2)3)20-36(29(37)41)19-23-6-7-24(31)16-26(23)32/h4-9,16H,10-15,17-21H2,1-3H3,(H,39,40).

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

2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 604.58 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).