[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone

C18H24N2O3 — CID 113079595

IUPAC[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H24N2O3/c21-18(14-4-2-1-3-5-14)20-10-8-19(9-11-20)15-6-7-16-17(12-15)23-13-22-16/h6-7,12,14H,1-5,8-11,13H2
InChIKeySVDSLBJXOIEGKE-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.64
Rot. Bonds2

About [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone

[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone (PubChem CID 113079595) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
PubChem CID113079595
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H24N2O3/c21-18(14-4-2-1-3-5-14)20-10-8-19(9-11-20)15-6-7-16-17(12-15)23-13-22-16/h6-7,12,14H,1-5,8-11,13H2
InChIKeySVDSLBJXOIEGKE-UHFFFAOYSA-N
XLogP2.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
cyclohexyl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777393
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90512916
cyclohexyl-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methanone
CID 113078713
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone (CID 113079595) is [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone?
The InChIKey is SVDSLBJXOIEGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-18(14-4-2-1-3-5-14)20-10-8-19(9-11-20)15-6-7-16-17(12-15)23-13-22-16/h6-7,12,14H,1-5,8-11,13H2.
What are the key properties of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone?
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone has a molecular weight of 316.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 113079595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).