2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone

C20H24N4O4 — CID 135087312

IUPAC2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
SMILESCN(C)C(C(=O)N1CCN(C(=O)c2ccc[nH]2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O4/c1-22(2)18(14-5-6-16-17(12-14)28-13-27-16)20(26)24-10-8-23(9-11-24)19(25)15-4-3-7-21-15/h3-7,12,18,21H,8-11,13H2,1-2H3
InChIKeyDZVQVMITYKKLPI-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.33
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 135087312) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID135087312
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
SMILESCN(C)C(C(=O)N1CCN(C(=O)c2ccc[nH]2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O4/c1-22(2)18(14-5-6-16-17(12-14)28-13-27-16)20(26)24-10-8-23(9-11-24)19(25)15-4-3-7-21-15/h3-7,12,18,21H,8-11,13H2,1-2H3
InChIKeyDZVQVMITYKKLPI-UHFFFAOYSA-N
XLogP1.33
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 126453714
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
CID 97116910
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18143629
(2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 97218708
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
1H-pyrrol-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110815571
2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 62317771
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone (CID 135087312) is 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone is CN(C)C(C(=O)N1CCN(C(=O)c2ccc[nH]2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is DZVQVMITYKKLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-22(2)18(14-5-6-16-17(12-14)28-13-27-16)20(26)24-10-8-23(9-11-24)19(25)15-4-3-7-21-15/h3-7,12,18,21H,8-11,13H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 384.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135087312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).