(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

C25H51ClN4O3 — CID 161207237

IUPAC(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
SMILESC.CC1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)C(C)(C)C2)C(C)C)NN1C.O.O.O
InChIInChI=1S/C24H41ClN4.CH4.3H2O/c1-17(2)23(26-14-21-13-18(3)28(6)27-21)15-29-12-11-22(24(4,5)16-29)19-7-9-20(25)10-8-19;;;;/h7,9-10,13,17,19,21-23,26-27H,8,11-12,14-16H2,1-6H3;1H4;3*1H2/t19?,21?,22?,23-;;;;/m0..../s1
InChIKeyKPIOZOSUECERAL-GPIMUUETSA-N
MW491.16 g/mol
LogP2.53
Rot. Bonds7

About (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

(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 (PubChem CID 161207237) has the molecular formula C25H51ClN4O3 and a molecular weight of 491.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161207237
Molecular FormulaC25H51ClN4O3
Molecular Weight491.16 g/mol
Exact Mass490.36
IUPAC Name(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
SMILESC.CC1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)C(C)(C)C2)C(C)C)NN1C.O.O.O
InChIInChI=1S/C24H41ClN4.CH4.3H2O/c1-17(2)23(26-14-21-13-18(3)28(6)27-21)15-29-12-11-22(24(4,5)16-29)19-7-9-20(25)10-8-19;;;;/h7,9-10,13,17,19,21-23,26-27H,8,11-12,14-16H2,1-6H3;1H4;3*1H2/t19?,21?,22?,23-;;;;/m0..../s1
InChIKeyKPIOZOSUECERAL-GPIMUUETSA-N
XLogP2.53
TPSA125.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.16
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CC1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)C(C)(C)C2)C(C)C)NN1C.O.O.O.
What is the InChIKey of (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?
The InChIKey is KPIOZOSUECERAL-GPIMUUETSA-N. The full InChI is InChI=1S/C24H41ClN4.CH4.3H2O/c1-17(2)23(26-14-21-13-18(3)28(6)27-21)15-29-12-11-22(24(4,5)16-29)19-7-9-20(25)10-8-19;;;;/h7,9-10,13,17,19,21-23,26-27H,8,11-12,14-16H2,1-6H3;1H4;3*1H2/t19?,21?,22?,23-;;;;/m0..../s1.
What are the key properties of (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?
(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 has a molecular weight of 491.16 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161207237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).