1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate

C23H52ClN3O5 — CID 157342042

IUPAC1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)NCCCO.O.O.O
InChIInChI=1S/C22H42ClN3O2.CH4.3H2O/c1-16(2)20(25-21(28)24-11-5-13-27)14-26-12-10-19(22(3,4)15-26)17-6-8-18(23)9-7-17;;;;/h16-20,27H,5-15H2,1-4H3,(H2,24,25,28);1H4;3*1H2/t17?,18?,19?,20-;;;;/m0..../s1
InChIKeyPBGHOVCTLFXBRE-ZLJLUWNFSA-N
MW486.14 g/mol
LogP2.00
Rot. Bonds8

About 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate

1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate (PubChem CID 157342042) has the molecular formula C23H52ClN3O5 and a molecular weight of 486.14 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate.

Molecular Properties

Compound Name1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate
PubChem CID157342042
Molecular FormulaC23H52ClN3O5
Molecular Weight486.14 g/mol
Exact Mass485.36
IUPAC Name1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)NCCCO.O.O.O
InChIInChI=1S/C22H42ClN3O2.CH4.3H2O/c1-16(2)20(25-21(28)24-11-5-13-27)14-26-12-10-19(22(3,4)15-26)17-6-8-18(23)9-7-17;;;;/h16-20,27H,5-15H2,1-4H3,(H2,24,25,28);1H4;3*1H2/t17?,18?,19?,20-;;;;/m0..../s1
InChIKeyPBGHOVCTLFXBRE-ZLJLUWNFSA-N
XLogP2.00
TPSA159.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.14
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide
CID 58457537
N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate
CID 157312759
N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate
CID 158631223
N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate
CID 159459281
[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
N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide
CID 58457791
[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
N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide
CID 123524456
[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-[(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-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate
CID 159730750
(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine
CID 58457573

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate?
The IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate (CID 157342042) is 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate.
What is the SMILES notation for 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate?
The canonical SMILES for 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate is C.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)NCCCO.O.O.O.
What is the InChIKey of 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate?
The InChIKey is PBGHOVCTLFXBRE-ZLJLUWNFSA-N. The full InChI is InChI=1S/C22H42ClN3O2.CH4.3H2O/c1-16(2)20(25-21(28)24-11-5-13-27)14-26-12-10-19(22(3,4)15-26)17-6-8-18(23)9-7-17;;;;/h16-20,27H,5-15H2,1-4H3,(H2,24,25,28);1H4;3*1H2/t17?,18?,19?,20-;;;;/m0..../s1.
What are the key properties of 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate?
1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate has a molecular weight of 486.14 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate is sourced from PubChem (CID 157342042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).