5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate

C24H43ClN2O3 — CID 159234384

IUPAC5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCCC1C=CCC(O)C1.O.O
InChIInChI=1S/C24H39ClN2O.2H2O/c1-18(2)24(26-13-10-19-4-3-5-23(28)16-19)17-27-14-11-21(12-15-27)20-6-8-22(25)9-7-20;;/h3-4,6-8,18-19,21-24,26,28H,5,9-17H2,1-2H3;2*1H2/t19?,22?,23?,24-;;/m0../s1
InChIKeyFXDRAKPWHBCXKQ-HIYADEJOSA-N
MW443.07 g/mol
LogP2.87
Rot. Bonds8

About 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate

5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate (PubChem CID 159234384) has the molecular formula C24H43ClN2O3 and a molecular weight of 443.07 g/mol. Its IUPAC name is 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate.

Molecular Properties

Compound Name5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate
PubChem CID159234384
Molecular FormulaC24H43ClN2O3
Molecular Weight443.07 g/mol
Exact Mass442.30
IUPAC Name5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCCC1C=CCC(O)C1.O.O
InChIInChI=1S/C24H39ClN2O.2H2O/c1-18(2)24(26-13-10-19-4-3-5-23(28)16-19)17-27-14-11-21(12-15-27)20-6-8-22(25)9-7-20;;/h3-4,6-8,18-19,21-24,26,28H,5,9-17H2,1-2H3;2*1H2/t19?,22?,23?,24-;;/m0../s1
InChIKeyFXDRAKPWHBCXKQ-HIYADEJOSA-N
XLogP2.87
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.07
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate?
The IUPAC name of 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate (CID 159234384) is 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate.
What is the SMILES notation for 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate?
The canonical SMILES for 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCCC1C=CCC(O)C1.O.O.
What is the InChIKey of 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate?
The InChIKey is FXDRAKPWHBCXKQ-HIYADEJOSA-N. The full InChI is InChI=1S/C24H39ClN2O.2H2O/c1-18(2)24(26-13-10-19-4-3-5-23(28)16-19)17-27-14-11-21(12-15-27)20-6-8-22(25)9-7-20;;/h3-4,6-8,18-19,21-24,26,28H,5,9-17H2,1-2H3;2*1H2/t19?,22?,23?,24-;;/m0../s1.
What are the key properties of 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate?
5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate has a molecular weight of 443.07 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohex-3-en-1-ol;dihydrate is sourced from PubChem (CID 159234384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).