N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate

C25H58ClN3O3 — CID 159288286

About N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate

N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate (PubChem CID 159288286) has the molecular formula C25H58ClN3O3 and a molecular weight of 484.21 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate.

Molecular Properties

• Compound Name: N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate
• PubChem CID: 159288286
• Molecular Formula: C25H58ClN3O3
• Molecular Weight: 484.21 g/mol
• Exact Mass: 483.42
• IUPAC Name: N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate
• SMILES: C.CC(C)C.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCN.O.O.O
• InChI: InChI=1S/C20H38ClN3.C4H10.CH4.3H2O/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16;1-4(2)3;;;;/h7,15-16,18-19,23H,5-6,8-14,22H2,1-4H3;4H,1-3H3;1H4;3*1H2/t16?,18?,19-;;;;;/m0...../s1
• InChIKey: BSAOWZMULSUIBD-RPOFJUFWSA-N
• XLogP: 3.65
• TPSA: 135.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.21
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate?

The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate (CID 159288286) is N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate.

What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate?

The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate is C.CC(C)C.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCN.O.O.O.

What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate?

The InChIKey is BSAOWZMULSUIBD-RPOFJUFWSA-N. The full InChI is InChI=1S/C20H38ClN3.C4H10.CH4.3H2O/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16;1-4(2)3;;;;/h7,15-16,18-19,23H,5-6,8-14,22H2,1-4H3;4H,1-3H3;1H4;3*1H2/t16?,18?,19-;;;;;/m0...../s1.

What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate?

N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate has a molecular weight of 484.21 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;2-methylpropane;trihydrate is sourced from PubChem (CID 159288286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).