2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol

C20H29ClN2O3 — CID 28770030

IUPAC2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2cc3c(cc2Cl)OCO3)CCN1C1CCCCC1
InChIInChI=1S/C20H29ClN2O3/c21-18-11-20-19(25-14-26-20)10-15(18)12-22-7-8-23(17(13-22)6-9-24)16-4-2-1-3-5-16/h10-11,16-17,24H,1-9,12-14H2/t17-/m0/s1
InChIKeyVVXVXPPXCQDTJB-KRWDZBQOSA-N
MW380.92 g/mol
LogP3.27
Rot. Bonds5

About 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol

2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol (PubChem CID 28770030) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
PubChem CID28770030
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2cc3c(cc2Cl)OCO3)CCN1C1CCCCC1
InChIInChI=1S/C20H29ClN2O3/c21-18-11-20-19(25-14-26-20)10-15(18)12-22-7-8-23(17(13-22)6-9-24)16-4-2-1-3-5-16/h10-11,16-17,24H,1-9,12-14H2/t17-/m0/s1
InChIKeyVVXVXPPXCQDTJB-KRWDZBQOSA-N
XLogP3.27
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 98576071
4-chloro-2-[[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45204573
2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 110211476
2-[(2S)-1-cyclohexyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 29212786
2-[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
CID 45184666
2-[1-cyclohexyl-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45187220
2-[(2R)-1-cyclopentyl-4-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 51902901
(4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134712616
2-[1-cyclohexyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45235277
2-[(2S)-1-cyclopentyl-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethanol
CID 29215594
2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45242285
2-[1-cyclopentyl-4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 45220710

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol (CID 28770030) is 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol is OCC[C@H]1CN(Cc2cc3c(cc2Cl)OCO3)CCN1C1CCCCC1.
What is the InChIKey of 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol?
The InChIKey is VVXVXPPXCQDTJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c21-18-11-20-19(25-14-26-20)10-15(18)12-22-7-8-23(17(13-22)6-9-24)16-4-2-1-3-5-16/h10-11,16-17,24H,1-9,12-14H2/t17-/m0/s1.
What are the key properties of 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol?
2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol has a molecular weight of 380.92 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol is sourced from PubChem (CID 28770030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).