[1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine

C30H43Cl2N5 — CID 176957174

About [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine

[1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine (PubChem CID 176957174) has the molecular formula C30H43Cl2N5 and a molecular weight of 544.62 g/mol. Its IUPAC name is [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine
• PubChem CID: 176957174
• Molecular Formula: C30H43Cl2N5
• Molecular Weight: 544.62 g/mol
• Exact Mass: 543.29
• IUPAC Name: [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine
• SMILES: CN1CCN(C2CCN(Cc3cc(CN4CCC(CN)CC4)cc(-c4cc(Cl)cc(Cl)c4)c3)CC2)CC1
• InChI: InChI=1S/C30H43Cl2N5/c1-34-10-12-37(13-11-34)30-4-8-36(9-5-30)22-25-14-24(21-35-6-2-23(20-33)3-7-35)15-26(16-25)27-17-28(31)19-29(32)18-27/h14-19,23,30H,2-13,20-22,33H2,1H3
• InChIKey: VBXTYYUMBOHVAF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 38.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine?

The IUPAC name of [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine (CID 176957174) is [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine.

What is the SMILES notation for [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine?

The canonical SMILES for [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine is CN1CCN(C2CCN(Cc3cc(CN4CCC(CN)CC4)cc(-c4cc(Cl)cc(Cl)c4)c3)CC2)CC1.

What is the InChIKey of [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine?

The InChIKey is VBXTYYUMBOHVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43Cl2N5/c1-34-10-12-37(13-11-34)30-4-8-36(9-5-30)22-25-14-24(21-35-6-2-23(20-33)3-7-35)15-26(16-25)27-17-28(31)19-29(32)18-27/h14-19,23,30H,2-13,20-22,33H2,1H3.

What are the key properties of [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine?

[1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine has a molecular weight of 544.62 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-(3,5-dichlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 176957174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).