1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone

C37H53Cl2N5O — CID 57453591

About 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone

1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone (PubChem CID 57453591) has the molecular formula C37H53Cl2N5O and a molecular weight of 654.77 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone
• PubChem CID: 57453591
• Molecular Formula: C37H53Cl2N5O
• Molecular Weight: 654.77 g/mol
• Exact Mass: 653.36
• IUPAC Name: 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone
• SMILES: CC(C)C[C@@H]1CN(C[C@H](Cc2ccc(Cl)cc2Cl)N(C)C)[C@@H](CCCN(C)CCN)CN1C(=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C37H53Cl2N5O/c1-27(2)19-35-25-43(24-34(41(3)4)22-31-14-15-32(38)23-36(31)39)33(11-8-17-42(5)18-16-40)26-44(35)37(45)21-28-12-13-29-9-6-7-10-30(29)20-28/h6-7,9-10,12-15,20,23,27,33-35H,8,11,16-19,21-22,24-26,40H2,1-5H3/t33-,34-,35+/m0/s1
• InChIKey: KTUUEZMIXBARFP-PUPDPRJKSA-N
• XLogP: 6.46
• TPSA: 56.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone?

The IUPAC name of 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone (CID 57453591) is 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone.

What is the SMILES notation for 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone?

The canonical SMILES for 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone is CC(C)C[C@@H]1CN(C[C@H](Cc2ccc(Cl)cc2Cl)N(C)C)[C@@H](CCCN(C)CCN)CN1C(=O)Cc1ccc2ccccc2c1.

What is the InChIKey of 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone?

The InChIKey is KTUUEZMIXBARFP-PUPDPRJKSA-N. The full InChI is InChI=1S/C37H53Cl2N5O/c1-27(2)19-35-25-43(24-34(41(3)4)22-31-14-15-32(38)23-36(31)39)33(11-8-17-42(5)18-16-40)26-44(35)37(45)21-28-12-13-29-9-6-7-10-30(29)20-28/h6-7,9-10,12-15,20,23,27,33-35H,8,11,16-19,21-22,24-26,40H2,1-5H3/t33-,34-,35+/m0/s1.

What are the key properties of 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone?

1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone has a molecular weight of 654.77 g/mol, XLogP of 6.46, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone is sourced from PubChem (CID 57453591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).