1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol

C24H29ClN2O3 — CID 67581952

IUPAC1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol
SMILESOC1(c2ccc3c(c2)OCO3)CCC(Cc2ccccc2Cl)(N2CCNCC2)CC1
InChIInChI=1S/C24H29ClN2O3/c25-20-4-2-1-3-18(20)16-23(27-13-11-26-12-14-27)7-9-24(28,10-8-23)19-5-6-21-22(15-19)30-17-29-21/h1-6,15,26,28H,7-14,16-17H2
InChIKeyACYGBZAIJOXJFT-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.72
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol

1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol (PubChem CID 67581952) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol
PubChem CID67581952
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol
SMILESOC1(c2ccc3c(c2)OCO3)CCC(Cc2ccccc2Cl)(N2CCNCC2)CC1
InChIInChI=1S/C24H29ClN2O3/c25-20-4-2-1-3-18(20)16-23(27-13-11-26-12-14-27)7-9-24(28,10-8-23)19-5-6-21-22(15-19)30-17-29-21/h1-6,15,26,28H,7-14,16-17H2
InChIKeyACYGBZAIJOXJFT-UHFFFAOYSA-N
XLogP3.72
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol
CID 67581223
1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol
CID 67581173
3-(1,3-benzodioxol-5-yl)-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 58872481
4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
CID 652940
[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone
CID 59429643
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
CID 103982844
4-(1,3-benzodioxol-5-yl)-4-fluoropiperidine
CID 83822990
4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 46954921
(1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 100884869
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 7692061
(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6587481

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol (CID 67581952) is 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol is OC1(c2ccc3c(c2)OCO3)CCC(Cc2ccccc2Cl)(N2CCNCC2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol?
The InChIKey is ACYGBZAIJOXJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c25-20-4-2-1-3-18(20)16-23(27-13-11-26-12-14-27)7-9-24(28,10-8-23)19-5-6-21-22(15-19)30-17-29-21/h1-6,15,26,28H,7-14,16-17H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol?
1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol has a molecular weight of 428.96 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol is sourced from PubChem (CID 67581952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).