(2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol

C24H39ClN2O2 — CID 34886857

IUPAC(2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESCC(C)(C)C1CCC(OC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H39ClN2O2/c1-24(2,3)20-6-10-23(11-7-20)29-18-22(28)17-27-14-12-26(13-15-27)16-19-4-8-21(25)9-5-19/h4-5,8-9,20,22-23,28H,6-7,10-18H2,1-3H3/t20?,22-,23?/m1/s1
InChIKeyKHCLZOAZTNKUDK-GTMAMOSYSA-N
MW423.04 g/mol
LogP4.44
Rot. Bonds7

About (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol

(2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 34886857) has the molecular formula C24H39ClN2O2 and a molecular weight of 423.04 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
PubChem CID34886857
Molecular FormulaC24H39ClN2O2
Molecular Weight423.04 g/mol
Exact Mass422.27
IUPAC Name(2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESCC(C)(C)C1CCC(OC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H39ClN2O2/c1-24(2,3)20-6-10-23(11-7-20)29-18-22(28)17-27-14-12-26(13-15-27)16-19-4-8-21(25)9-5-19/h4-5,8-9,20,22-23,28H,6-7,10-18H2,1-3H3/t20?,22-,23?/m1/s1
InChIKeyKHCLZOAZTNKUDK-GTMAMOSYSA-N
XLogP4.44
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.04
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol
CID 3403019
(2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 2134592
ethyl 4-[(2R)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazine-1-carboxylate
CID 7058807
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 51629628
2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride
CID 21237516
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 4729532
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 2133676
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol (CID 34886857) is (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol is CC(C)(C)C1CCC(OC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is KHCLZOAZTNKUDK-GTMAMOSYSA-N. The full InChI is InChI=1S/C24H39ClN2O2/c1-24(2,3)20-6-10-23(11-7-20)29-18-22(28)17-27-14-12-26(13-15-27)16-19-4-8-21(25)9-5-19/h4-5,8-9,20,22-23,28H,6-7,10-18H2,1-3H3/t20?,22-,23?/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol?
(2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 423.04 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 34886857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).