(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate

C35H76ClN3O4 — CID 159091460

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCCC(CN(C)C)C2)C1.O.O.O.O
InChIInChI=1S/C34H64ClN3.CH4.4H2O/c1-25(2)33(23-38-18-17-32(34(3,4)24-38)28-13-15-31(35)16-14-28)36-21-26-9-7-11-29(19-26)30-12-8-10-27(20-30)22-37(5)6;;;;;/h25-33,36H,7-24H2,1-6H3;1H4;4*1H2/t26?,27?,28?,29?,30?,31?,32-,33+;;;;;/m1...../s1
InChIKeyYYZIDZHWXDQBBZ-WBJOELRWSA-N
MW638.46 g/mol
LogP5.26
Rot. Bonds10

About (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate (PubChem CID 159091460) has the molecular formula C35H76ClN3O4 and a molecular weight of 638.46 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate
PubChem CID159091460
Molecular FormulaC35H76ClN3O4
Molecular Weight638.46 g/mol
Exact Mass637.55
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCCC(CN(C)C)C2)C1.O.O.O.O
InChIInChI=1S/C34H64ClN3.CH4.4H2O/c1-25(2)33(23-38-18-17-32(34(3,4)24-38)28-13-15-31(35)16-14-28)36-21-26-9-7-11-29(19-26)30-12-8-10-27(20-30)22-37(5)6;;;;;/h25-33,36H,7-24H2,1-6H3;1H4;4*1H2/t26?,27?,28?,29?,30?,31?,32-,33+;;;;;/m1...../s1
InChIKeyYYZIDZHWXDQBBZ-WBJOELRWSA-N
XLogP5.26
TPSA144.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate (CID 159091460) is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate is C.CC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCCC(CN(C)C)C2)C1.O.O.O.O.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate?
The InChIKey is YYZIDZHWXDQBBZ-WBJOELRWSA-N. The full InChI is InChI=1S/C34H64ClN3.CH4.4H2O/c1-25(2)33(23-38-18-17-32(34(3,4)24-38)28-13-15-31(35)16-14-28)36-21-26-9-7-11-29(19-26)30-12-8-10-27(20-30)22-37(5)6;;;;;/h25-33,36H,7-24H2,1-6H3;1H4;4*1H2/t26?,27?,28?,29?,30?,31?,32-,33+;;;;;/m1...../s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate?
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate has a molecular weight of 638.46 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate is sourced from PubChem (CID 159091460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).