1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate

C23H48ClN3O3 — CID 158004981

IUPAC1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate
SMILESC.CC(C)NC(=O)N[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O
InChIInChI=1S/C22H40ClN3O.CH4.2H2O/c1-15(2)20(25-21(27)24-16(3)4)13-26-12-11-19(22(5,6)14-26)17-7-9-18(23)10-8-17;;;/h7,15-16,18-20H,8-14H2,1-6H3,(H2,24,25,27);1H4;2*1H2/t18?,19?,20-;;;/m0.../s1
InChIKeyNUFXDMUBUVKNND-JXRXFSDVSA-N
MW450.11 g/mol
LogP3.77
Rot. Bonds6

About 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate

1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate (PubChem CID 158004981) has the molecular formula C23H48ClN3O3 and a molecular weight of 450.11 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate.

Molecular Properties

Compound Name1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate
PubChem CID158004981
Molecular FormulaC23H48ClN3O3
Molecular Weight450.11 g/mol
Exact Mass449.34
IUPAC Name1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate
SMILESC.CC(C)NC(=O)N[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O
InChIInChI=1S/C22H40ClN3O.CH4.2H2O/c1-15(2)20(25-21(27)24-16(3)4)13-26-12-11-19(22(5,6)14-26)17-7-9-18(23)10-8-17;;;/h7,15-16,18-20H,8-14H2,1-6H3,(H2,24,25,27);1H4;2*1H2/t18?,19?,20-;;;/m0.../s1
InChIKeyNUFXDMUBUVKNND-JXRXFSDVSA-N
XLogP3.77
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.11
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-propan-2-ylurea;methane;dihydrate?
The IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate (CID 158004981) is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate.
What is the SMILES notation for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate?
The canonical SMILES for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate is C.CC(C)NC(=O)N[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.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-propan-2-ylurea;methane;dihydrate?
The InChIKey is NUFXDMUBUVKNND-JXRXFSDVSA-N. The full InChI is InChI=1S/C22H40ClN3O.CH4.2H2O/c1-15(2)20(25-21(27)24-16(3)4)13-26-12-11-19(22(5,6)14-26)17-7-9-18(23)10-8-17;;;/h7,15-16,18-20H,8-14H2,1-6H3,(H2,24,25,27);1H4;2*1H2/t18?,19?,20-;;;/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-propan-2-ylurea;methane;dihydrate?
1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea;methane;dihydrate has a molecular weight of 450.11 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 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-propan-2-ylurea;methane;dihydrate is sourced from PubChem (CID 158004981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).