3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate

C19H17N2O5- — CID 2051749

IUPAC3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate
SMILESO=C([O-])c1cccc(C(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H18N2O5/c22-18(13-2-1-3-14(10-13)19(23)24)21-8-6-20(7-9-21)15-4-5-16-17(11-15)26-12-25-16/h1-5,10-11H,6-9,12H2,(H,23,24)/p-1
InChIKeyNQHHJWUVLURUCE-UHFFFAOYSA-M
MW353.35 g/mol
LogP0.74
Rot. Bonds3

About 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate

3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate (PubChem CID 2051749) has the molecular formula C19H17N2O5- and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate
PubChem CID2051749
Molecular FormulaC19H17N2O5-
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate
SMILESO=C([O-])c1cccc(C(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H18N2O5/c22-18(13-2-1-3-14(10-13)19(23)24)21-8-6-20(7-9-21)15-4-5-16-17(11-15)26-12-25-16/h1-5,10-11H,6-9,12H2,(H,23,24)/p-1
InChIKeyNQHHJWUVLURUCE-UHFFFAOYSA-M
XLogP0.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate
CID 2051794
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 13236385
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate (CID 2051749) is 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate is O=C([O-])c1cccc(C(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate?
The InChIKey is NQHHJWUVLURUCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N2O5/c22-18(13-2-1-3-14(10-13)19(23)24)21-8-6-20(7-9-21)15-4-5-16-17(11-15)26-12-25-16/h1-5,10-11H,6-9,12H2,(H,23,24)/p-1.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate?
3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate has a molecular weight of 353.35 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 2051749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).