(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine

C31H56ClN3O2 — CID 58457280

IUPAC(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine
SMILESCOC1CCCCC1OC1CC=C(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CN1
InChIInChI=1S/C31H56ClN3O2/c1-22(2)27(20-35-17-16-26(31(3,4)21-35)24-11-13-25(32)14-12-24)33-18-23-10-15-30(34-19-23)37-29-9-7-6-8-28(29)36-5/h10,22,24-30,33-34H,6-9,11-21H2,1-5H3/t24?,25?,26?,27-,28?,29?,30?/m0/s1
InChIKeyVFUKIGMAWCDBRU-FJSNTQDWSA-N
MW538.26 g/mol
LogP5.97
Rot. Bonds10

About (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457280) has the molecular formula C31H56ClN3O2 and a molecular weight of 538.26 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine
PubChem CID58457280
Molecular FormulaC31H56ClN3O2
Molecular Weight538.26 g/mol
Exact Mass537.41
IUPAC Name(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine
SMILESCOC1CCCCC1OC1CC=C(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CN1
InChIInChI=1S/C31H56ClN3O2/c1-22(2)27(20-35-17-16-26(31(3,4)21-35)24-11-13-25(32)14-12-24)33-18-23-10-15-30(34-19-23)37-29-9-7-6-8-28(29)36-5/h10,22,24-30,33-34H,6-9,11-21H2,1-5H3/t24?,25?,26?,27-,28?,29?,30?/m0/s1
InChIKeyVFUKIGMAWCDBRU-FJSNTQDWSA-N
XLogP5.97
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.26
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
CID 58457364
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate
CID 160974623
(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate
CID 162061183

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine (CID 58457280) is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine is COC1CCCCC1OC1CC=C(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CN1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine?
The InChIKey is VFUKIGMAWCDBRU-FJSNTQDWSA-N. The full InChI is InChI=1S/C31H56ClN3O2/c1-22(2)27(20-35-17-16-26(31(3,4)21-35)24-11-13-25(32)14-12-24)33-18-23-10-15-30(34-19-23)37-29-9-7-6-8-28(29)36-5/h10,22,24-30,33-34H,6-9,11-21H2,1-5H3/t24?,25?,26?,27-,28?,29?,30?/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 538.26 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).