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

C21H20N2O4 — CID 2537438

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H20N2O4/c24-21(20-12-16-3-1-2-4-17(16)27-20)23-9-7-22(8-10-23)13-15-5-6-18-19(11-15)26-14-25-18/h1-6,11-12H,7-10,13-14H2
InChIKeyRJQWGQHEGBVQGU-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.12
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone (PubChem CID 2537438) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone
PubChem CID2537438
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H20N2O4/c24-21(20-12-16-3-1-2-4-17(16)27-20)23-9-7-22(8-10-23)13-15-5-6-18-19(11-15)26-14-25-18/h1-6,11-12H,7-10,13-14H2
InChIKeyRJQWGQHEGBVQGU-UHFFFAOYSA-N
XLogP3.12
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Befuraline
CID 68664
Befuraline hydrochloride
CID 73346
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 725650
7-methoxy-N-(2-morpholinoethyl)benzofuran-2-carboxamide
CID 6472686
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-[5-[(4-chlorophenoxy)methyl]-2-furanyl]methanone
CID 1222070
Furan-2-yl-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148134
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 4883248
(4-Benzylpiperazin-1-yl)(3,5,6-trimethyl-1-benzofuran-2-yl)methanone
CID 1034152
1-[4-(1-Benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 2116981
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]furan-2-carboxamide
CID 2444322
Naphtho[2,1-b]furan-2-yl(piperidin-1-yl)methanone
CID 2987801
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 4780468

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone (CID 2537438) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone is O=C(c1cc2ccccc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone?
The InChIKey is RJQWGQHEGBVQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-21(20-12-16-3-1-2-4-17(16)27-20)23-9-7-22(8-10-23)13-15-5-6-18-19(11-15)26-14-25-18/h1-6,11-12H,7-10,13-14H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone has a molecular weight of 364.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-benzofuran-2-yl)methanone is sourced from PubChem (CID 2537438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).