N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H37Cl2N3O7 — CID 171671812

About N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671812) has the molecular formula C25H37Cl2N3O7 and a molecular weight of 562.49 g/mol. Its IUPAC name is N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671812
• Molecular Formula: C25H37Cl2N3O7
• Molecular Weight: 562.49 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN1CCN(CCCN(C)CC2(c3ccc(Cl)cc3Cl)CC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H29Cl2N3.C6H8O7/c1-22-10-12-24(13-11-22)9-3-8-23(2)15-19(6-7-19)17-5-4-16(20)14-18(17)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,14H,3,6-13,15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: YTVYAXMOJYBKNW-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 141.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671812) is N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN1CCN(CCCN(C)CC2(c3ccc(Cl)cc3Cl)CC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is YTVYAXMOJYBKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl2N3.C6H8O7/c1-22-10-12-24(13-11-22)9-3-8-23(2)15-19(6-7-19)17-5-4-16(20)14-18(17)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,14H,3,6-13,15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 562.49 g/mol, XLogP of 2.35, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2,4-dichlorophenyl)cyclopropyl]methyl]-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).