N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide

C35H49N3O5 — CID 176577745

About N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide (PubChem CID 176577745) has the molecular formula C35H49N3O5 and a molecular weight of 591.79 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176577745
• Molecular Formula: C35H49N3O5
• Molecular Weight: 591.79 g/mol
• Exact Mass: 591.37
• IUPAC Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• SMILES: CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)N[C@@H](C(=O)C(C)C)C3CCCCC3)c2)C1
• InChI: InChI=1S/C35H49N3O5/c1-5-43-31-20-30(42-4)17-16-28(31)21-36-22-32(39)38-18-10-15-29(23-38)26-13-9-14-27(19-26)35(41)37-33(34(40)24(2)3)25-11-7-6-8-12-25/h9,13-14,16-17,19-20,24-25,29,33,36H,5-8,10-12,15,18,21-23H2,1-4H3,(H,37,41)/t29?,33-/m1/s1
• InChIKey: OQAIUZYRMRDAMD-FYEOKJGGSA-N
• XLogP: 5.49
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.79
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide (CID 176577745) is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The canonical SMILES for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide is CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)N[C@@H](C(=O)C(C)C)C3CCCCC3)c2)C1.

What is the InChIKey of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The InChIKey is OQAIUZYRMRDAMD-FYEOKJGGSA-N. The full InChI is InChI=1S/C35H49N3O5/c1-5-43-31-20-30(42-4)17-16-28(31)21-36-22-32(39)38-18-10-15-29(23-38)26-13-9-14-27(19-26)35(41)37-33(34(40)24(2)3)25-11-7-6-8-12-25/h9,13-14,16-17,19-20,24-25,29,33,36H,5-8,10-12,15,18,21-23H2,1-4H3,(H,37,41)/t29?,33-/m1/s1.

What are the key properties of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide has a molecular weight of 591.79 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176577745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).