N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen

C24H41N3O3 — CID 176579563

About N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen

N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen (PubChem CID 176579563) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen
• PubChem CID: 176579563
• Molecular Formula: C24H41N3O3
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.31
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen
• SMILES: CC.CNCC(=O)N1CC(c2cccc(C(=O)N[C@@H](C(C)=O)C3CCCCC3)c2)C1.[H][H].[H][H]
• InChI: InChI=1S/C22H31N3O3.C2H6.2H2/c1-15(26)21(16-7-4-3-5-8-16)24-22(28)18-10-6-9-17(11-18)19-13-25(14-19)20(27)12-23-2;1-2;;/h6,9-11,16,19,21,23H,3-5,7-8,12-14H2,1-2H3,(H,24,28);1-2H3;2*1H/t21-;;;/m0.../s1
• InChIKey: BWVHPQCBHVMBKM-YDULTXHLSA-N
• XLogP: 3.62
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen?

The IUPAC name of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen (CID 176579563) is N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen?

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen is CC.CNCC(=O)N1CC(c2cccc(C(=O)N[C@@H](C(C)=O)C3CCCCC3)c2)C1.[H][H].[H][H].

What is the InChIKey of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen?

The InChIKey is BWVHPQCBHVMBKM-YDULTXHLSA-N. The full InChI is InChI=1S/C22H31N3O3.C2H6.2H2/c1-15(26)21(16-7-4-3-5-8-16)24-22(28)18-10-6-9-17(11-18)19-13-25(14-19)20(27)12-23-2;1-2;;/h6,9-11,16,19,21,23H,3-5,7-8,12-14H2,1-2H3,(H,24,28);1-2H3;2*1H/t21-;;;/m0.../s1.

What are the key properties of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen?

N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen has a molecular weight of 419.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen is sourced from PubChem (CID 176579563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).