5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate

C24H47ClN2O4 — CID 158307245

IUPAC5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate
SMILESCOC1=C(O)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)CC1.O.O
InChIInChI=1S/C24H43ClN2O2.2H2O/c1-17(2)22(26-15-18-4-9-24(29-3)23(28)14-18)16-27-12-10-20(11-13-27)19-5-7-21(25)8-6-19;;/h17-22,26,28H,4-16H2,1-3H3;2*1H2/t18?,19?,21?,22-;;/m0../s1
InChIKeyHPQSPNCJPLTSKQ-MBANRXJNSA-N
MW463.10 g/mol
LogP3.68
Rot. Bonds8

About 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate

5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate (PubChem CID 158307245) has the molecular formula C24H47ClN2O4 and a molecular weight of 463.10 g/mol. Its IUPAC name is 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate.

Molecular Properties

Compound Name5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate
PubChem CID158307245
Molecular FormulaC24H47ClN2O4
Molecular Weight463.10 g/mol
Exact Mass462.32
IUPAC Name5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate
SMILESCOC1=C(O)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)CC1.O.O
InChIInChI=1S/C24H43ClN2O2.2H2O/c1-17(2)22(26-15-18-4-9-24(29-3)23(28)14-18)16-27-12-10-20(11-13-27)19-5-7-21(25)8-6-19;;/h17-22,26,28H,4-16H2,1-3H3;2*1H2/t18?,19?,21?,22-;;/m0../s1
InChIKeyHPQSPNCJPLTSKQ-MBANRXJNSA-N
XLogP3.68
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.10
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate?
The IUPAC name of 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate (CID 158307245) is 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate.
What is the SMILES notation for 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate?
The canonical SMILES for 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate is COC1=C(O)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)CC1.O.O.
What is the InChIKey of 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate?
The InChIKey is HPQSPNCJPLTSKQ-MBANRXJNSA-N. The full InChI is InChI=1S/C24H43ClN2O2.2H2O/c1-17(2)22(26-15-18-4-9-24(29-3)23(28)14-18)16-27-12-10-20(11-13-27)19-5-7-21(25)8-6-19;;/h17-22,26,28H,4-16H2,1-3H3;2*1H2/t18?,19?,21?,22-;;/m0../s1.
What are the key properties of 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate?
5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate has a molecular weight of 463.10 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol;dihydrate is sourced from PubChem (CID 158307245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).