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

C31H38N4O4 — CID 172511816

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

N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 172511816) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 172511816
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• SMILES: Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(-c2cccc(C(=O)NC[C@@H](O)CO)c2)c1
• InChI: InChI=1S/C31H38N4O4/c1-21-10-11-27(35-14-12-34(3)13-15-35)18-29(21)31(39)33-22(2)23-6-4-7-24(16-23)25-8-5-9-26(17-25)30(38)32-19-28(37)20-36/h4-11,16-18,22,28,36-37H,12-15,19-20H2,1-3H3,(H,32,38)(H,33,39)/t22-,28-/m1/s1
• InChIKey: LIWPVAPUSOXSDX-SKCUWOTOSA-N
• XLogP: 2.99
• TPSA: 105.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 172511816) is N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(-c2cccc(C(=O)NC[C@@H](O)CO)c2)c1.

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

The InChIKey is LIWPVAPUSOXSDX-SKCUWOTOSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-21-10-11-27(35-14-12-34(3)13-15-35)18-29(21)31(39)33-22(2)23-6-4-7-24(16-23)25-8-5-9-26(17-25)30(38)32-19-28(37)20-36/h4-11,16-18,22,28,36-37H,12-15,19-20H2,1-3H3,(H,32,38)(H,33,39)/t22-,28-/m1/s1.

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

N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 530.67 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 172511816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).