[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone

C23H32N2O3 — CID 28695097

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone
SMILESCC(C)=CC[C@@H]1[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1(C)C
InChIInChI=1S/C23H32N2O3/c1-16(2)5-7-18-21(23(18,3)4)22(26)25-11-9-24(10-12-25)14-17-6-8-19-20(13-17)28-15-27-19/h5-6,8,13,18,21H,7,9-12,14-15H2,1-4H3/t18-,21+/m1/s1
InChIKeyIIZCTMQLLDIIEZ-NQIIRXRSSA-N
MW384.52 g/mol
LogP3.69
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone (PubChem CID 28695097) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone
PubChem CID28695097
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone
SMILESCC(C)=CC[C@@H]1[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1(C)C
InChIInChI=1S/C23H32N2O3/c1-16(2)5-7-18-21(23(18,3)4)22(26)25-11-9-24(10-12-25)14-17-6-8-19-20(13-17)28-15-27-19/h5-6,8,13,18,21H,7,9-12,14-15H2,1-4H3/t18-,21+/m1/s1
InChIKeyIIZCTMQLLDIIEZ-NQIIRXRSSA-N
XLogP3.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.69
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-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[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
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
CID 42745438
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741965
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110757203
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 131892434
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one
CID 54288133

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone (CID 28695097) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone is CC(C)=CC[C@@H]1[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1(C)C.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone?
The InChIKey is IIZCTMQLLDIIEZ-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-16(2)5-7-18-21(23(18,3)4)22(26)25-11-9-24(10-12-25)14-17-6-8-19-20(13-17)28-15-27-19/h5-6,8,13,18,21H,7,9-12,14-15H2,1-4H3/t18-,21+/m1/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone has a molecular weight of 384.52 g/mol, XLogP of 3.69, 5 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,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone is sourced from PubChem (CID 28695097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).