N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate

C28H60ClN3O3 — CID 158631223

IUPACN'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate
SMILESC1CCC(C2CC2)CC1.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCN.O.O.O
InChIInChI=1S/C19H38ClN3.C9H16.3H2O/c1-14(2)18(22-13-21)11-23-10-9-17(19(3,4)12-23)15-5-7-16(20)8-6-15;1-2-4-8(5-3-1)9-6-7-9;;;/h14-18,22H,5-13,21H2,1-4H3;8-9H,1-7H2;3*1H2/t15?,16?,17?,18-;;;;/m0..../s1
InChIKeyBPLRZULJXKAUJM-DLUCJUCSSA-N
MW522.26 g/mol
LogP4.17
Rot. Bonds7

About N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate

N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate (PubChem CID 158631223) has the molecular formula C28H60ClN3O3 and a molecular weight of 522.26 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate.

Molecular Properties

Compound NameN'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate
PubChem CID158631223
Molecular FormulaC28H60ClN3O3
Molecular Weight522.26 g/mol
Exact Mass521.43
IUPAC NameN'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate
SMILESC1CCC(C2CC2)CC1.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCN.O.O.O
InChIInChI=1S/C19H38ClN3.C9H16.3H2O/c1-14(2)18(22-13-21)11-23-10-9-17(19(3,4)12-23)15-5-7-16(20)8-6-15;1-2-4-8(5-3-1)9-6-7-9;;;/h14-18,22H,5-13,21H2,1-4H3;8-9H,1-7H2;3*1H2/t15?,16?,17?,18-;;;;/m0..../s1
InChIKeyBPLRZULJXKAUJM-DLUCJUCSSA-N
XLogP4.17
TPSA135.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.26
LogP ≤ 54.17
H-Bond Donors ≤ 52
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'}

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Related Compounds

[4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate
CID 160975336
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate
CID 159091460
N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate
CID 157312759
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine
CID 58457358
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
CID 58457611
1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate
CID 157342042
(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine
CID 58457573
N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide
CID 58457537
[3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohex-2-en-1-yl]methanol
CID 58457711
(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate
CID 161374247
[5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate
CID 157154631
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate
CID 157239130

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate?
The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate (CID 158631223) is N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate.
What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate?
The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate is C1CCC(C2CC2)CC1.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCN.O.O.O.
What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate?
The InChIKey is BPLRZULJXKAUJM-DLUCJUCSSA-N. The full InChI is InChI=1S/C19H38ClN3.C9H16.3H2O/c1-14(2)18(22-13-21)11-23-10-9-17(19(3,4)12-23)15-5-7-16(20)8-6-15;1-2-4-8(5-3-1)9-6-7-9;;;/h14-18,22H,5-13,21H2,1-4H3;8-9H,1-7H2;3*1H2/t15?,16?,17?,18-;;;;/m0..../s1.
What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate?
N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate has a molecular weight of 522.26 g/mol, XLogP of 4.17, 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-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate is sourced from PubChem (CID 158631223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).