2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide

C34H50N4O3 — CID 73198092

About 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide

2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide (PubChem CID 73198092) has the molecular formula C34H50N4O3 and a molecular weight of 562.80 g/mol. Its IUPAC name is 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
• PubChem CID: 73198092
• Molecular Formula: C34H50N4O3
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.39
• IUPAC Name: 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
• SMILES: CC(C)CC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1)N(C)C1CCCCC1
• InChI: InChI=1S/C34H50N4O3/c1-26(2)23-32(37(4)29-13-9-6-10-14-29)33(39)35-31(34(40)38-21-19-36(3)20-22-38)24-27-15-17-30(18-16-27)41-25-28-11-7-5-8-12-28/h5,7-8,11-12,15-18,26,29,31-32H,6,9-10,13-14,19-25H2,1-4H3,(H,35,39)
• InChIKey: VPHKTUHKHFICOY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?

The IUPAC name of 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide (CID 73198092) is 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide.

What is the SMILES notation for 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?

The canonical SMILES for 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide is CC(C)CC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1)N(C)C1CCCCC1.

What is the InChIKey of 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?

The InChIKey is VPHKTUHKHFICOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O3/c1-26(2)23-32(37(4)29-13-9-6-10-14-29)33(39)35-31(34(40)38-21-19-36(3)20-22-38)24-27-15-17-30(18-16-27)41-25-28-11-7-5-8-12-28/h5,7-8,11-12,15-18,26,29,31-32H,6,9-10,13-14,19-25H2,1-4H3,(H,35,39).

What are the key properties of 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?

2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide has a molecular weight of 562.80 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide is sourced from PubChem (CID 73198092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).