3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide

C25H33ClN4O3 — CID 123217609

About 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide

3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide (PubChem CID 123217609) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide
• PubChem CID: 123217609
• Molecular Formula: C25H33ClN4O3
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.22
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide
• SMILES: CCN(CC1CCN(C(C)=O)CC1)c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
• InChI: InChI=1S/C25H33ClN4O3/c1-5-29(15-19-6-8-30(9-7-19)18(4)31)22-12-20(11-21(26)13-22)24(32)27-14-23-16(2)10-17(3)28-25(23)33/h10-13,19H,5-9,14-15H2,1-4H3,(H,27,32)(H,28,33)
• InChIKey: CWBLZAAWGYGJPJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide (CID 123217609) is 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide is CCN(CC1CCN(C(C)=O)CC1)c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?

The InChIKey is CWBLZAAWGYGJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-5-29(15-19-6-8-30(9-7-19)18(4)31)22-12-20(11-21(26)13-22)24(32)27-14-23-16(2)10-17(3)28-25(23)33/h10-13,19H,5-9,14-15H2,1-4H3,(H,27,32)(H,28,33).

What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?

3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide has a molecular weight of 473.02 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidin-4-yl)methyl-ethylamino]-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide is sourced from PubChem (CID 123217609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).