[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol

C24H41ClN2O — CID 58457336

IUPAC[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1C=C(CO)CCC1
InChIInChI=1S/C24H41ClN2O/c1-18(2)24(26-15-19-4-3-5-20(14-19)17-28)16-27-12-10-22(11-13-27)21-6-8-23(25)9-7-21/h6,8,14,18-19,21-24,26,28H,3-5,7,9-13,15-17H2,1-2H3/t19?,21?,23?,24-/m0/s1
InChIKeyDVXSUIAOYZVGPB-AKQCAMDVSA-N
MW409.06 g/mol
LogP4.61
Rot. Bonds8

About [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol

[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol (PubChem CID 58457336) has the molecular formula C24H41ClN2O and a molecular weight of 409.06 g/mol. Its IUPAC name is [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol
PubChem CID58457336
Molecular FormulaC24H41ClN2O
Molecular Weight409.06 g/mol
Exact Mass408.29
IUPAC Name[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1C=C(CO)CCC1
InChIInChI=1S/C24H41ClN2O/c1-18(2)24(26-15-19-4-3-5-20(14-19)17-28)16-27-12-10-22(11-13-27)21-6-8-23(25)9-7-21/h6,8,14,18-19,21-24,26,28H,3-5,7,9-13,15-17H2,1-2H3/t19?,21?,23?,24-/m0/s1
InChIKeyDVXSUIAOYZVGPB-AKQCAMDVSA-N
XLogP4.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.06
LogP ≤ 54.61
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 [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?
The IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol (CID 58457336) is [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol.
What is the SMILES notation for [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?
The canonical SMILES for [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1C=C(CO)CCC1.
What is the InChIKey of [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?
The InChIKey is DVXSUIAOYZVGPB-AKQCAMDVSA-N. The full InChI is InChI=1S/C24H41ClN2O/c1-18(2)24(26-15-19-4-3-5-20(14-19)17-28)16-27-12-10-22(11-13-27)21-6-8-23(25)9-7-21/h6,8,14,18-19,21-24,26,28H,3-5,7,9-13,15-17H2,1-2H3/t19?,21?,23?,24-/m0/s1.
What are the key properties of [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?
[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol has a molecular weight of 409.06 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol is sourced from PubChem (CID 58457336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).