1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate

C28H58ClN3O5 — CID 157492186

About 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate

1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate (PubChem CID 157492186) has the molecular formula C28H58ClN3O5 and a molecular weight of 552.24 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate.

Molecular Properties

• Compound Name: 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate
• PubChem CID: 157492186
• Molecular Formula: C28H58ClN3O5
• Molecular Weight: 552.24 g/mol
• Exact Mass: 551.41
• IUPAC Name: 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1CCC(CO)CC1.O.O.O
• InChI: InChI=1S/C27H48ClN3O2.CH4.3H2O/c1-19(2)25(30-26(33)29-15-20-5-7-21(17-32)8-6-20)16-31-14-13-24(27(3,4)18-31)22-9-11-23(28)12-10-22;;;;/h9,11,19-25,32H,5-8,10,12-18H2,1-4H3,(H2,29,30,33);1H4;3*1H2/t20?,21?,22?,23?,24?,25-;;;;/m0..../s1
• InChIKey: MQAMISHHPCRMMB-IKQNPHAISA-N
• XLogP: 3.19
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.24
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate?

The IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate (CID 157492186) is 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate.

What is the SMILES notation for 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate?

The canonical SMILES for 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate is C.CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1CCC(CO)CC1.O.O.O.

What is the InChIKey of 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate?

The InChIKey is MQAMISHHPCRMMB-IKQNPHAISA-N. The full InChI is InChI=1S/C27H48ClN3O2.CH4.3H2O/c1-19(2)25(30-26(33)29-15-20-5-7-21(17-32)8-6-20)16-31-14-13-24(27(3,4)18-31)22-9-11-23(28)12-10-22;;;;/h9,11,19-25,32H,5-8,10,12-18H2,1-4H3,(H2,29,30,33);1H4;3*1H2/t20?,21?,22?,23?,24?,25-;;;;/m0..../s1.

What are the key properties of 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate?

1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate has a molecular weight of 552.24 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea;methane;trihydrate is sourced from PubChem (CID 157492186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).