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

C29H60ClN3O5 — CID 159049458

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

1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate (PubChem CID 159049458) has the molecular formula C29H60ClN3O5 and a molecular weight of 566.27 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate.

Molecular Properties

• Compound Name: 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate
• PubChem CID: 159049458
• Molecular Formula: C29H60ClN3O5
• Molecular Weight: 566.27 g/mol
• Exact Mass: 565.42
• IUPAC Name: 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate
• SMILES: C.COCC1CCCC(CNC(=O)N[C@@H](CN2CCC(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1.O.O.O
• InChI: InChI=1S/C28H50ClN3O2.CH4.3H2O/c1-20(2)26(31-27(33)30-16-21-7-6-8-22(15-21)18-34-5)17-32-14-13-25(28(3,4)19-32)23-9-11-24(29)12-10-23;;;;/h9,20-22,24-26H,6-8,10-19H2,1-5H3,(H2,30,31,33);1H4;3*1H2/t21?,22?,24?,25?,26-;;;;/m0..../s1
• InChIKey: HCCAFCCYHPQULT-DDTRDDKZSA-N
• XLogP: 3.99
• TPSA: 148.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.27
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate?

The IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate (CID 159049458) is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate.

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

The canonical SMILES for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate is C.COCC1CCCC(CNC(=O)N[C@@H](CN2CCC(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1.O.O.O.

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

The InChIKey is HCCAFCCYHPQULT-DDTRDDKZSA-N. The full InChI is InChI=1S/C28H50ClN3O2.CH4.3H2O/c1-20(2)26(31-27(33)30-16-21-7-6-8-22(15-21)18-34-5)17-32-14-13-25(28(3,4)19-32)23-9-11-24(29)12-10-23;;;;/h9,20-22,24-26H,6-8,10-19H2,1-5H3,(H2,30,31,33);1H4;3*1H2/t21?,22?,24?,25?,26-;;;;/m0..../s1.

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

1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate has a molecular weight of 566.27 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea;methane;trihydrate is sourced from PubChem (CID 159049458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).