[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone

C19H24N2O3 — CID 31489752

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H24N2O3/c22-19(16-4-2-1-3-5-16)21-10-8-20(9-11-21)13-15-6-7-17-18(12-15)24-14-23-17/h1-2,6-7,12,16H,3-5,8-11,13-14H2/t16-/m0/s1
InChIKeyAQRKFEZTMZOJBX-INIZCTEOSA-N
MW328.41 g/mol
LogP2.42
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone (PubChem CID 31489752) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
PubChem CID31489752
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H24N2O3/c22-19(16-4-2-1-3-5-16)21-10-8-20(9-11-21)13-15-6-7-17-18(12-15)24-14-23-17/h1-2,6-7,12,16H,3-5,8-11,13-14H2/t16-/m0/s1
InChIKeyAQRKFEZTMZOJBX-INIZCTEOSA-N
XLogP2.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 100719254
[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone
CID 42745633
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone (CID 31489752) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone is O=C([C@H]1CC=CCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone?
The InChIKey is AQRKFEZTMZOJBX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-19(16-4-2-1-3-5-16)21-10-8-20(9-11-21)13-15-6-7-17-18(12-15)24-14-23-17/h1-2,6-7,12,16H,3-5,8-11,13-14H2/t16-/m0/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone has a molecular weight of 328.41 g/mol, XLogP of 2.42, 3 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-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 31489752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).