acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one

C26H34ClN3O — CID 143524714

About acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one

acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one (PubChem CID 143524714) has the molecular formula C26H34ClN3O and a molecular weight of 440.03 g/mol. Its IUPAC name is acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one.

Molecular Properties

• Compound Name: acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one
• PubChem CID: 143524714
• Molecular Formula: C26H34ClN3O
• Molecular Weight: 440.03 g/mol
• Exact Mass: 439.24
• IUPAC Name: acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one
• SMILES: C#C.CC(C)C(Nc1cccnc1)C(=O)N1CCC(C)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C24H32ClN3O.C2H2/c1-17(2)21(27-20-7-6-13-26-15-20)22(29)28-14-12-24(5,23(3,4)16-28)18-8-10-19(25)11-9-18;1-2/h6-11,13,15,17,21,27H,12,14,16H2,1-5H3;1-2H
• InChIKey: ZTJZMJRZXJUZMG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.03
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one?

The IUPAC name of acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one (CID 143524714) is acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one.

What is the SMILES notation for acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one?

The canonical SMILES for acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one is C#C.CC(C)C(Nc1cccnc1)C(=O)N1CCC(C)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one?

The InChIKey is ZTJZMJRZXJUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O.C2H2/c1-17(2)21(27-20-7-6-13-26-15-20)22(29)28-14-12-24(5,23(3,4)16-28)18-8-10-19(25)11-9-18;1-2/h6-11,13,15,17,21,27H,12,14,16H2,1-5H3;1-2H.

What are the key properties of acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one?

acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one has a molecular weight of 440.03 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one is sourced from PubChem (CID 143524714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).