(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate

C24H50ClN3O3 — CID 162016724

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC[C@@H]1CCNC1.O.O.O
InChIInChI=1S/C23H40ClN3.CH4.3H2O/c1-17(2)22(26-14-18-9-11-25-13-18)15-27-12-10-21(23(3,4)16-27)19-5-7-20(24)8-6-19;;;;/h5-7,17-18,20-22,25-26H,8-16H2,1-4H3;1H4;3*1H2/t18-,20?,21?,22+;;;;/m1..../s1
InChIKeyVJCUOKWZBBCRPZ-XANCOHKFSA-N
MW464.14 g/mol
LogP2.21
Rot. Bonds7

About (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate (PubChem CID 162016724) has the molecular formula C24H50ClN3O3 and a molecular weight of 464.14 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate
PubChem CID162016724
Molecular FormulaC24H50ClN3O3
Molecular Weight464.14 g/mol
Exact Mass463.35
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC[C@@H]1CCNC1.O.O.O
InChIInChI=1S/C23H40ClN3.CH4.3H2O/c1-17(2)22(26-14-18-9-11-25-13-18)15-27-12-10-21(23(3,4)16-27)19-5-7-20(24)8-6-19;;;;/h5-7,17-18,20-22,25-26H,8-16H2,1-4H3;1H4;3*1H2/t18-,20?,21?,22+;;;;/m1..../s1
InChIKeyVJCUOKWZBBCRPZ-XANCOHKFSA-N
XLogP2.21
TPSA121.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.14
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate (CID 162016724) is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate is C.CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC[C@@H]1CCNC1.O.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate?
The InChIKey is VJCUOKWZBBCRPZ-XANCOHKFSA-N. The full InChI is InChI=1S/C23H40ClN3.CH4.3H2O/c1-17(2)22(26-14-18-9-11-25-13-18)15-27-12-10-21(23(3,4)16-27)19-5-7-20(24)8-6-19;;;;/h5-7,17-18,20-22,25-26H,8-16H2,1-4H3;1H4;3*1H2/t18-,20?,21?,22+;;;;/m1..../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate?
(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate has a molecular weight of 464.14 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate is sourced from PubChem (CID 162016724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).