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

C32H42ClN5O2 — CID 165115845

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

2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride (PubChem CID 165115845) has the molecular formula C32H42ClN5O2 and a molecular weight of 564.17 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride
• PubChem CID: 165115845
• Molecular Formula: C32H42ClN5O2
• Molecular Weight: 564.17 g/mol
• Exact Mass: 563.30
• IUPAC Name: 2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride
• SMILES: CNCCN(C)C(=O)c1cccc(-c2cccc([C@@H](C)NC(=O)c3cc(N4CCN(C)CC4)ccc3C)c2)c1.Cl
• InChI: InChI=1S/C32H41N5O2.ClH/c1-23-12-13-29(37-18-16-35(4)17-19-37)22-30(23)31(38)34-24(2)25-8-6-9-26(20-25)27-10-7-11-28(21-27)32(39)36(5)15-14-33-3;/h6-13,20-22,24,33H,14-19H2,1-5H3,(H,34,38);1H/t24-;/m1./s1
• InChIKey: VDCVDLVIXMYAMF-GJFSDDNBSA-N
• XLogP: 4.62
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.17
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride (CID 165115845) is 2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride.

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

The canonical SMILES for 2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride is CNCCN(C)C(=O)c1cccc(-c2cccc([C@@H](C)NC(=O)c3cc(N4CCN(C)CC4)ccc3C)c2)c1.Cl.

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

The InChIKey is VDCVDLVIXMYAMF-GJFSDDNBSA-N. The full InChI is InChI=1S/C32H41N5O2.ClH/c1-23-12-13-29(37-18-16-35(4)17-19-37)22-30(23)31(38)34-24(2)25-8-6-9-26(20-25)27-10-7-11-28(21-27)32(39)36(5)15-14-33-3;/h6-13,20-22,24,33H,14-19H2,1-5H3,(H,34,38);1H/t24-;/m1./s1.

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

2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride has a molecular weight of 564.17 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 165115845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).