6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine

C26H45ClN4 — CID 123608325

About 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine

6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine (PubChem CID 123608325) has the molecular formula C26H45ClN4 and a molecular weight of 449.13 g/mol. Its IUPAC name is 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine.

Molecular Properties

• Compound Name: 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine
• PubChem CID: 123608325
• Molecular Formula: C26H45ClN4
• Molecular Weight: 449.13 g/mol
• Exact Mass: 448.33
• IUPAC Name: 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine
• SMILES: CCNC1C=CCC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)C)=N1
• InChI: InChI=1S/C26H45ClN4/c1-6-28-25-9-7-8-22(30-25)16-29-24(19(2)3)17-31-15-14-23(26(4,5)18-31)20-10-12-21(27)13-11-20/h7,9,12,19-20,23-25,28-29H,6,8,10-11,13-18H2,1-5H3/t20?,23?,24-,25?/m0/s1
• InChIKey: FUCPLMYXFLZGDZ-FDSAITHPSA-N
• XLogP: 5.21
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.13
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine?

The IUPAC name of 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine (CID 123608325) is 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine.

What is the SMILES notation for 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine?

The canonical SMILES for 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine is CCNC1C=CCC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)C)=N1.

What is the InChIKey of 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine?

The InChIKey is FUCPLMYXFLZGDZ-FDSAITHPSA-N. The full InChI is InChI=1S/C26H45ClN4/c1-6-28-25-9-7-8-22(30-25)16-29-24(19(2)3)17-31-15-14-23(26(4,5)18-31)20-10-12-21(27)13-11-20/h7,9,12,19-20,23-25,28-29H,6,8,10-11,13-18H2,1-5H3/t20?,23?,24-,25?/m0/s1.

What are the key properties of 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine?

6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine has a molecular weight of 449.13 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-2,5-dihydropyridin-2-amine is sourced from PubChem (CID 123608325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).