(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate

C24H51ClN4O3 — CID 159328223

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCCC1CNCN1.O.O.O
InChIInChI=1S/C23H41ClN4.CH4.3H2O/c1-17(2)22(26-11-9-20-13-25-16-27-20)14-28-12-10-21(23(3,4)15-28)18-5-7-19(24)8-6-18;;;;/h5,7,17,20-22,25-27H,6,8-16H2,1-4H3;1H4;3*1H2/t20?,21?,22-;;;;/m0..../s1
InChIKeyNBCYBTGWAVIALK-DBNKCZLOSA-N
MW479.15 g/mol
LogP1.86
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate (PubChem CID 159328223) has the molecular formula C24H51ClN4O3 and a molecular weight of 479.15 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate
PubChem CID159328223
Molecular FormulaC24H51ClN4O3
Molecular Weight479.15 g/mol
Exact Mass478.36
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCCC1CNCN1.O.O.O
InChIInChI=1S/C23H41ClN4.CH4.3H2O/c1-17(2)22(26-11-9-20-13-25-16-27-20)14-28-12-10-21(23(3,4)15-28)18-5-7-19(24)8-6-18;;;;/h5,7,17,20-22,25-27H,6,8-16H2,1-4H3;1H4;3*1H2/t20?,21?,22-;;;;/m0..../s1
InChIKeyNBCYBTGWAVIALK-DBNKCZLOSA-N
XLogP1.86
TPSA133.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.15
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-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-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate (CID 159328223) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate is C.CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCCC1CNCN1.O.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate?
The InChIKey is NBCYBTGWAVIALK-DBNKCZLOSA-N. The full InChI is InChI=1S/C23H41ClN4.CH4.3H2O/c1-17(2)22(26-11-9-20-13-25-16-27-20)14-28-12-10-21(23(3,4)15-28)18-5-7-19(24)8-6-18;;;;/h5,7,17,20-22,25-27H,6,8-16H2,1-4H3;1H4;3*1H2/t20?,21?,22-;;;;/m0..../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate?
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate has a molecular weight of 479.15 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine;methane;trihydrate is sourced from PubChem (CID 159328223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).