N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate

C25H58ClN3O5 — CID 158179875

IUPACN-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate
SMILESC.COCC(C)(C)NCN[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.O
InChIInChI=1S/C24H46ClN3O.CH4.4H2O/c1-18(2)22(26-17-27-24(5,6)16-29-7)14-28-13-12-21(23(3,4)15-28)19-8-10-20(25)11-9-19;;;;;/h8,18,20-22,26-27H,9-17H2,1-7H3;1H4;4*1H2/t20?,21?,22-;;;;;/m0...../s1
InChIKeyZUEUDENYMOSWEB-VIIQZOGNSA-N
MW516.21 g/mol
LogP1.98
Rot. Bonds10

About N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate

N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate (PubChem CID 158179875) has the molecular formula C25H58ClN3O5 and a molecular weight of 516.21 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate
PubChem CID158179875
Molecular FormulaC25H58ClN3O5
Molecular Weight516.21 g/mol
Exact Mass515.41
IUPAC NameN-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate
SMILESC.COCC(C)(C)NCN[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.O
InChIInChI=1S/C24H46ClN3O.CH4.4H2O/c1-18(2)22(26-17-27-24(5,6)16-29-7)14-28-13-12-21(23(3,4)15-28)19-8-10-20(25)11-9-19;;;;;/h8,18,20-22,26-27H,9-17H2,1-7H3;1H4;4*1H2/t20?,21?,22-;;;;;/m0...../s1
InChIKeyZUEUDENYMOSWEB-VIIQZOGNSA-N
XLogP1.98
TPSA162.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.21
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate?
The IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate (CID 158179875) is N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate is C.COCC(C)(C)NCN[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.O.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate?
The InChIKey is ZUEUDENYMOSWEB-VIIQZOGNSA-N. The full InChI is InChI=1S/C24H46ClN3O.CH4.4H2O/c1-18(2)22(26-17-27-24(5,6)16-29-7)14-28-13-12-21(23(3,4)15-28)19-8-10-20(25)11-9-19;;;;;/h8,18,20-22,26-27H,9-17H2,1-7H3;1H4;4*1H2/t20?,21?,22-;;;;;/m0...../s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate?
N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate has a molecular weight of 516.21 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate is sourced from PubChem (CID 158179875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).