(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate

C24H51ClN2O4 — CID 159276707

About (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate (PubChem CID 159276707) has the molecular formula C24H51ClN2O4 and a molecular weight of 467.14 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate
• PubChem CID: 159276707
• Molecular Formula: C24H51ClN2O4
• Molecular Weight: 467.14 g/mol
• Exact Mass: 466.35
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate
• SMILES: C.CC(C)OCCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O
• InChI: InChI=1S/C23H41ClN2O.CH4.3H2O/c1-17(2)22(25-12-14-27-18(3)4)15-26-13-11-21(23(5,6)16-26)19-7-9-20(24)10-8-19;;;;/h7,9,17-18,21-22,25H,8,10-16H2,1-6H3;1H4;3*1H2/t21?,22-;;;;/m0..../s1
• InChIKey: BAEBIGPDIUVHQE-USRXVQLASA-N
• XLogP: 3.38
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.14
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate (CID 159276707) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate is C.CC(C)OCCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate?

The InChIKey is BAEBIGPDIUVHQE-USRXVQLASA-N. The full InChI is InChI=1S/C23H41ClN2O.CH4.3H2O/c1-17(2)22(25-12-14-27-18(3)4)15-26-13-11-21(23(5,6)16-26)19-7-9-20(24)10-8-19;;;;/h7,9,17-18,21-22,25H,8,10-16H2,1-6H3;1H4;3*1H2/t21?,22-;;;;/m0..../s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate?

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate has a molecular weight of 467.14 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine;methane;trihydrate is sourced from PubChem (CID 159276707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).