N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate

C21H48ClN3O3 — CID 160560488

IUPACN'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCCN.O.O.O
InChIInChI=1S/C20H38ClN3.CH4.3H2O/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16;;;;/h5,7,15-19,23H,6,8-14,22H2,1-4H3;1H4;3*1H2/t16?,17?,18?,19-;;;;/m0..../s1
InChIKeyHMFWMEGNNIIYRE-FWPHXBTISA-N
MW426.09 g/mol
LogP1.64
Rot. Bonds7

About N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate

N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate (PubChem CID 160560488) has the molecular formula C21H48ClN3O3 and a molecular weight of 426.09 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate.

Molecular Properties

Compound NameN'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate
PubChem CID160560488
Molecular FormulaC21H48ClN3O3
Molecular Weight426.09 g/mol
Exact Mass425.34
IUPAC NameN'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCCN.O.O.O
InChIInChI=1S/C20H38ClN3.CH4.3H2O/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16;;;;/h5,7,15-19,23H,6,8-14,22H2,1-4H3;1H4;3*1H2/t16?,17?,18?,19-;;;;/m0..../s1
InChIKeyHMFWMEGNNIIYRE-FWPHXBTISA-N
XLogP1.64
TPSA135.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.09
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine
CID 58457780
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine
CID 58458085
(2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
CID 58457923
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
CID 58457587
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine
CID 58457610
4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate
CID 162022003
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
CID 58457857
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine
CID 58457701
1-N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-N-oxidocyclohexa-1,3-diene-1,3-diamine
CID 58457597
N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate
CID 158631223
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(2,3-dimethyl-1,5-dihydropyrazol-5-yl)methyl]-3-methylbutan-2-amine;methane;trihydrate
CID 161207237

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate?
The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate (CID 160560488) is N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate.
What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate?
The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate is C.CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCCN.O.O.O.
What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate?
The InChIKey is HMFWMEGNNIIYRE-FWPHXBTISA-N. The full InChI is InChI=1S/C20H38ClN3.CH4.3H2O/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16;;;;/h5,7,15-19,23H,6,8-14,22H2,1-4H3;1H4;3*1H2/t16?,17?,18?,19-;;;;/m0..../s1.
What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate?
N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate has a molecular weight of 426.09 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate is sourced from PubChem (CID 160560488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).