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

C24H43ClN2O2 — CID 58457691

IUPAC5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol
SMILESCOC1=C(O)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)CC1
InChIInChI=1S/C24H43ClN2O2/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/t18?,19?,21?,22-/m0/s1
InChIKeyGNFPCFZDDKRLOQ-MMOSCBCDSA-N
MW427.07 g/mol
LogP5.33
Rot. Bonds8

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

5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol (PubChem CID 58457691) has the molecular formula C24H43ClN2O2 and a molecular weight of 427.07 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.

Molecular Properties

Compound Name5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol
PubChem CID58457691
Molecular FormulaC24H43ClN2O2
Molecular Weight427.07 g/mol
Exact Mass426.30
IUPAC Name5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol
SMILESCOC1=C(O)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)CC1
InChIInChI=1S/C24H43ClN2O2/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/t18?,19?,21?,22-/m0/s1
InChIKeyGNFPCFZDDKRLOQ-MMOSCBCDSA-N
XLogP5.33
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.07
LogP ≤ 55.33
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?
The IUPAC name of 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol (CID 58457691) is 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol.
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?
The canonical SMILES for 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol is COC1=C(O)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)CC1.
What is the InChIKey of 5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol?
The InChIKey is GNFPCFZDDKRLOQ-MMOSCBCDSA-N. The full InChI is InChI=1S/C24H43ClN2O2/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/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?
5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-methoxycyclohexen-1-ol has a molecular weight of 427.07 g/mol, XLogP of 5.33, 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 is sourced from PubChem (CID 58457691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).