azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate

C24H56ClN3O3 — CID 159838819

IUPACazane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate
SMILESC.CCCCCN[C@@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)C(C)C.N.O.O.O
InChIInChI=1S/C23H43ClN2.CH4.H3N.3H2O/c1-6-7-8-14-25-22(18(2)3)16-26-15-13-21(23(4,5)17-26)19-9-11-20(24)12-10-19;;;;;/h9,11,18-22,25H,6-8,10,12-17H2,1-5H3;1H4;1H3;3*1H2/t19?,20?,21-,22+;;;;;/m1...../s1
InChIKeyAPZSUTINZDXOMJ-ZIVNBNSASA-N
MW470.18 g/mol
LogP4.04
Rot. Bonds9

About azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate

azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate (PubChem CID 159838819) has the molecular formula C24H56ClN3O3 and a molecular weight of 470.18 g/mol. Its IUPAC name is azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate.

Molecular Properties

Compound Nameazane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate
PubChem CID159838819
Molecular FormulaC24H56ClN3O3
Molecular Weight470.18 g/mol
Exact Mass469.40
IUPAC Nameazane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate
SMILESC.CCCCCN[C@@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)C(C)C.N.O.O.O
InChIInChI=1S/C23H43ClN2.CH4.H3N.3H2O/c1-6-7-8-14-25-22(18(2)3)16-26-15-13-21(23(4,5)17-26)19-9-11-20(24)12-10-19;;;;;/h9,11,18-22,25H,6-8,10,12-17H2,1-5H3;1H4;1H3;3*1H2/t19?,20?,21-,22+;;;;;/m1...../s1
InChIKeyAPZSUTINZDXOMJ-ZIVNBNSASA-N
XLogP4.04
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.18
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate?
The IUPAC name of azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate (CID 159838819) is azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate.
What is the SMILES notation for azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate?
The canonical SMILES for azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate is C.CCCCCN[C@@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)C(C)C.N.O.O.O.
What is the InChIKey of azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate?
The InChIKey is APZSUTINZDXOMJ-ZIVNBNSASA-N. The full InChI is InChI=1S/C23H43ClN2.CH4.H3N.3H2O/c1-6-7-8-14-25-22(18(2)3)16-26-15-13-21(23(4,5)17-26)19-9-11-20(24)12-10-19;;;;;/h9,11,18-22,25H,6-8,10,12-17H2,1-5H3;1H4;1H3;3*1H2/t19?,20?,21-,22+;;;;;/m1...../s1.
What are the key properties of azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate?
azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate has a molecular weight of 470.18 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate is sourced from PubChem (CID 159838819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).