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

C26H47ClN4 — CID 58457400

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

5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,2,3,6-tetrahydropyridin-2-amine (PubChem CID 58457400) has the molecular formula C26H47ClN4 and a molecular weight of 451.14 g/mol. Its IUPAC name is 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,2,3,6-tetrahydropyridin-2-amine.

Molecular Properties

• Compound Name: 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,2,3,6-tetrahydropyridin-2-amine
• PubChem CID: 58457400
• Molecular Formula: C26H47ClN4
• Molecular Weight: 451.14 g/mol
• Exact Mass: 450.35
• IUPAC Name: 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,2,3,6-tetrahydropyridin-2-amine
• SMILES: CCNC1CC=C(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1
• InChI: InChI=1S/C26H47ClN4/c1-6-28-25-12-7-20(16-30-25)15-29-24(19(2)3)17-31-14-13-23(26(4,5)18-31)21-8-10-22(27)11-9-21/h7-8,10,19,21-25,28-30H,6,9,11-18H2,1-5H3/t21?,22?,23?,24-,25?/m0/s1
• InChIKey: FTCUVSGIWDDCPZ-WWNAGFPVSA-N
• XLogP: 4.38
• TPSA: 39.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.14
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,2,3,6-tetrahydropyridin-2-amine (CID 58457400) is 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,2,3,6-tetrahydropyridin-2-amine.

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

The canonical SMILES for 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,2,3,6-tetrahydropyridin-2-amine is CCNC1CC=C(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1.

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

The InChIKey is FTCUVSGIWDDCPZ-WWNAGFPVSA-N. The full InChI is InChI=1S/C26H47ClN4/c1-6-28-25-12-7-20(16-30-25)15-29-24(19(2)3)17-31-14-13-23(26(4,5)18-31)21-8-10-22(27)11-9-21/h7-8,10,19,21-25,28-30H,6,9,11-18H2,1-5H3/t21?,22?,23?,24-,25?/m0/s1.

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

5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,2,3,6-tetrahydropyridin-2-amine has a molecular weight of 451.14 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,2,3,6-tetrahydropyridin-2-amine is sourced from PubChem (CID 58457400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).