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

C33H46N4O5 — CID 176575941

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

N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide (PubChem CID 176575941) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176575941
• Molecular Formula: C33H46N4O5
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.35
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• SMILES: CCOc1cc(OC)ccc1CNCC(=O)N1CCC[C@H](c2cccc(C(=O)N[C@@H](C(=O)NC)C3CCCCC3)c2)C1
• InChI: InChI=1S/C33H46N4O5/c1-4-42-29-19-28(41-3)16-15-26(29)20-35-21-30(38)37-17-9-14-27(22-37)24-12-8-13-25(18-24)32(39)36-31(33(40)34-2)23-10-6-5-7-11-23/h8,12-13,15-16,18-19,23,27,31,35H,4-7,9-11,14,17,20-22H2,1-3H3,(H,34,40)(H,36,39)/t27-,31+/m0/s1
• InChIKey: OPBTXIPFMLQIHC-JTSJOTPCSA-N
• XLogP: 4.01
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide (CID 176575941) is N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

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

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide is CCOc1cc(OC)ccc1CNCC(=O)N1CCC[C@H](c2cccc(C(=O)N[C@@H](C(=O)NC)C3CCCCC3)c2)C1.

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

The InChIKey is OPBTXIPFMLQIHC-JTSJOTPCSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-4-42-29-19-28(41-3)16-15-26(29)20-35-21-30(38)37-17-9-14-27(22-37)24-12-8-13-25(18-24)32(39)36-31(33(40)34-2)23-10-6-5-7-11-23/h8,12-13,15-16,18-19,23,27,31,35H,4-7,9-11,14,17,20-22H2,1-3H3,(H,34,40)(H,36,39)/t27-,31+/m0/s1.

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

N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide has a molecular weight of 578.75 g/mol, XLogP of 4.01, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176575941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).