(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate

C29H55ClN2O3 — CID 158706852

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCCCC1=CCCC=C1.O.O.O
InChIInChI=1S/C28H45ClN2.CH4.3H2O/c1-22(2)27(30-18-9-8-12-23-10-6-5-7-11-23)20-31-19-17-26(28(3,4)21-31)24-13-15-25(29)16-14-24;;;;/h6,10-11,13,15-16,22,24,26-27,30H,5,7-9,12,14,17-21H2,1-4H3;1H4;3*1H2/t24?,26-,27+;;;;/m1..../s1
InChIKeyFAIJEAACEYENMZ-FPUPIYDQSA-N
MW515.22 g/mol
LogP5.26
Rot. Bonds10

About (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate

(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate (PubChem CID 158706852) has the molecular formula C29H55ClN2O3 and a molecular weight of 515.22 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate
PubChem CID158706852
Molecular FormulaC29H55ClN2O3
Molecular Weight515.22 g/mol
Exact Mass514.39
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCCCC1=CCCC=C1.O.O.O
InChIInChI=1S/C28H45ClN2.CH4.3H2O/c1-22(2)27(30-18-9-8-12-23-10-6-5-7-11-23)20-31-19-17-26(28(3,4)21-31)24-13-15-25(29)16-14-24;;;;/h6,10-11,13,15-16,22,24,26-27,30H,5,7-9,12,14,17-21H2,1-4H3;1H4;3*1H2/t24?,26-,27+;;;;/m1..../s1
InChIKeyFAIJEAACEYENMZ-FPUPIYDQSA-N
XLogP5.26
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.22
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate (CID 158706852) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate is C.CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCCCC1=CCCC=C1.O.O.O.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate?
The InChIKey is FAIJEAACEYENMZ-FPUPIYDQSA-N. The full InChI is InChI=1S/C28H45ClN2.CH4.3H2O/c1-22(2)27(30-18-9-8-12-23-10-6-5-7-11-23)20-31-19-17-26(28(3,4)21-31)24-13-15-25(29)16-14-24;;;;/h6,10-11,13,15-16,22,24,26-27,30H,5,7-9,12,14,17-21H2,1-4H3;1H4;3*1H2/t24?,26-,27+;;;;/m1..../s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate?
(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate has a molecular weight of 515.22 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine;methane;trihydrate is sourced from PubChem (CID 158706852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).