(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate

C21H47ClN2O4 — CID 157316095

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate
SMILESC.COCN[C@@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O
InChIInChI=1S/C20H37ClN2O.CH4.3H2O/c1-15(2)19(22-14-24-5)12-23-11-10-18(20(3,4)13-23)16-6-8-17(21)9-7-16;;;;/h6,15,17-19,22H,7-14H2,1-5H3;1H4;3*1H2/t17?,18-,19+;;;;/m1..../s1
InChIKeyDSNPWPGVSTZZOS-LAMMDPKCSA-N
MW427.07 g/mol
LogP2.43
Rot. Bonds7

About (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate (PubChem CID 157316095) has the molecular formula C21H47ClN2O4 and a molecular weight of 427.07 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate
PubChem CID157316095
Molecular FormulaC21H47ClN2O4
Molecular Weight427.07 g/mol
Exact Mass426.32
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate
SMILESC.COCN[C@@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O
InChIInChI=1S/C20H37ClN2O.CH4.3H2O/c1-15(2)19(22-14-24-5)12-23-11-10-18(20(3,4)13-23)16-6-8-17(21)9-7-16;;;;/h6,15,17-19,22H,7-14H2,1-5H3;1H4;3*1H2/t17?,18-,19+;;;;/m1..../s1
InChIKeyDSNPWPGVSTZZOS-LAMMDPKCSA-N
XLogP2.43
TPSA119.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.07
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine
CID 58457259
N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine
CID 58457308
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine
CID 58457339
N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine
CID 58457367
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
CID 58457387
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine
CID 58457412
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine
CID 58457451
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine
CID 58457459
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine
CID 58457489
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine
CID 58457658
cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine
CID 58457798
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(3-methylbutyl)butan-2-amine
CID 58457834

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate (CID 157316095) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate is C.COCN[C@@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate?
The InChIKey is DSNPWPGVSTZZOS-LAMMDPKCSA-N. The full InChI is InChI=1S/C20H37ClN2O.CH4.3H2O/c1-15(2)19(22-14-24-5)12-23-11-10-18(20(3,4)13-23)16-6-8-17(21)9-7-16;;;;/h6,15,17-19,22H,7-14H2,1-5H3;1H4;3*1H2/t17?,18-,19+;;;;/m1..../s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate?
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate has a molecular weight of 427.07 g/mol, XLogP of 2.43, 7 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-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine;methane;trihydrate is sourced from PubChem (CID 157316095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).