[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C21H22N2O5 — CID 1076416

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O5/c24-21(20-13-25-16-3-1-2-4-18(16)28-20)23-9-7-22(8-10-23)12-15-5-6-17-19(11-15)27-14-26-17/h1-6,11,20H,7-10,12-14H2/t20-/m0/s1
InChIKeyPLABTXQCACVQGC-FQEVSTJZSA-N
MW382.42 g/mol
LogP1.90
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 1076416) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID1076416
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O5/c24-21(20-13-25-16-3-1-2-4-18(16)28-20)23-9-7-22(8-10-23)12-15-5-6-17-19(11-15)27-14-26-17/h1-6,11,20H,7-10,12-14H2/t20-/m0/s1
InChIKeyPLABTXQCACVQGC-FQEVSTJZSA-N
XLogP1.90
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491801
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 30826949
(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46245168
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 56716362
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 1076416) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is PLABTXQCACVQGC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-21(20-13-25-16-3-1-2-4-18(16)28-20)23-9-7-22(8-10-23)12-15-5-6-17-19(11-15)27-14-26-17/h1-6,11,20H,7-10,12-14H2/t20-/m0/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 382.42 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 1076416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).