(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

C24H37ClN2O2 — CID 51680168

IUPAC(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[C@H](O)CN1CCN(c3cccc(Cl)c3)CC1)C2
InChIInChI=1S/C24H37ClN2O2/c1-23(2)18-7-9-24(23,3)22(15-18)29-14-8-21(28)17-26-10-12-27(13-11-26)20-6-4-5-19(25)16-20/h4-6,16,18,21-22,28H,7-15,17H2,1-3H3/t18-,21-,22+,24+/m0/s1
InChIKeyDGXHXXKUOLNTRX-YZZIRNTPSA-N
MW421.03 g/mol
LogP4.44
Rot. Bonds7

About (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 51680168) has the molecular formula C24H37ClN2O2 and a molecular weight of 421.03 g/mol. Its IUPAC name is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
PubChem CID51680168
Molecular FormulaC24H37ClN2O2
Molecular Weight421.03 g/mol
Exact Mass420.25
IUPAC Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[C@H](O)CN1CCN(c3cccc(Cl)c3)CC1)C2
InChIInChI=1S/C24H37ClN2O2/c1-23(2)18-7-9-24(23,3)22(15-18)29-14-8-21(28)17-26-10-12-27(13-11-26)20-6-4-5-19(25)16-20/h4-6,16,18,21-22,28H,7-15,17H2,1-3H3/t18-,21-,22+,24+/m0/s1
InChIKeyDGXHXXKUOLNTRX-YZZIRNTPSA-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 ≤ 500421.03
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 51696296
(2R)-1-(4-phenylpiperazin-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895574
(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 125027344
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587935
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680159
1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol
CID 56724982
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587963
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100896822
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827349
(2R)-1-(azepan-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895539
(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587940
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760558

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (CID 51680168) is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is CC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[C@H](O)CN1CCN(c3cccc(Cl)c3)CC1)C2.
What is the InChIKey of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The InChIKey is DGXHXXKUOLNTRX-YZZIRNTPSA-N. The full InChI is InChI=1S/C24H37ClN2O2/c1-23(2)18-7-9-24(23,3)22(15-18)29-14-8-21(28)17-26-10-12-27(13-11-26)20-6-4-5-19(25)16-20/h4-6,16,18,21-22,28H,7-15,17H2,1-3H3/t18-,21-,22+,24+/m0/s1.
What are the key properties of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol has a molecular weight of 421.03 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 (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 51680168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).