2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide

C32H41N5O2 — CID 167225758

About 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide

2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 167225758) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 167225758
• Molecular Formula: C32H41N5O2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.33
• IUPAC Name: 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide
• SMILES: CNCCN(C)C(=O)c1ccc(-c2cccc(C(C)NC(=O)c3cc(N4CCN(C)CC4)ccc3C)c2)cc1
• InChI: InChI=1S/C32H41N5O2/c1-23-9-14-29(37-19-17-35(4)18-20-37)22-30(23)31(38)34-24(2)27-7-6-8-28(21-27)25-10-12-26(13-11-25)32(39)36(5)16-15-33-3/h6-14,21-22,24,33H,15-20H2,1-5H3,(H,34,38)
• InChIKey: IYBDMQQYPJATML-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide (CID 167225758) is 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide is CNCCN(C)C(=O)c1ccc(-c2cccc(C(C)NC(=O)c3cc(N4CCN(C)CC4)ccc3C)c2)cc1.

What is the InChIKey of 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is IYBDMQQYPJATML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-23-9-14-29(37-19-17-35(4)18-20-37)22-30(23)31(38)34-24(2)27-7-6-8-28(21-27)25-10-12-26(13-11-25)32(39)36(5)16-15-33-3/h6-14,21-22,24,33H,15-20H2,1-5H3,(H,34,38).

What are the key properties of 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide?

2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 527.71 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 167225758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).