[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol

C24H42Cl2N2O — CID 58458087

IUPAC[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CCC(Cl)C(CO)C1
InChIInChI=1S/C24H42Cl2N2O/c1-17(2)24(27-14-18-3-8-23(26)21(13-18)16-29)15-28-11-9-20(10-12-28)19-4-6-22(25)7-5-19/h4,6,17-24,27,29H,3,5,7-16H2,1-2H3/t18?,19?,21?,22?,23?,24-/m0/s1
InChIKeyJTUUEVFGVRXQQR-QLENQQLESA-N
MW445.52 g/mol
LogP4.90
Rot. Bonds8

About [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol

[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (PubChem CID 58458087) has the molecular formula C24H42Cl2N2O and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
PubChem CID58458087
Molecular FormulaC24H42Cl2N2O
Molecular Weight445.52 g/mol
Exact Mass444.27
IUPAC Name[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CCC(Cl)C(CO)C1
InChIInChI=1S/C24H42Cl2N2O/c1-17(2)24(27-14-18-3-8-23(26)21(13-18)16-29)15-28-11-9-20(10-12-28)19-4-6-22(25)7-5-19/h4,6,17-24,27,29H,3,5,7-16H2,1-2H3/t18?,19?,21?,22?,23?,24-/m0/s1
InChIKeyJTUUEVFGVRXQQR-QLENQQLESA-N
XLogP4.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.90
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 [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?
The IUPAC name of [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (CID 58458087) is [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol.
What is the SMILES notation for [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?
The canonical SMILES for [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CCC(Cl)C(CO)C1.
What is the InChIKey of [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?
The InChIKey is JTUUEVFGVRXQQR-QLENQQLESA-N. The full InChI is InChI=1S/C24H42Cl2N2O/c1-17(2)24(27-14-18-3-8-23(26)21(13-18)16-29)15-28-11-9-20(10-12-28)19-4-6-22(25)7-5-19/h4,6,17-24,27,29H,3,5,7-16H2,1-2H3/t18?,19?,21?,22?,23?,24-/m0/s1.
What are the key properties of [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?
[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol has a molecular weight of 445.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 58458087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).