N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid

C25H29N3O8 — CID 17413436

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
SMILESO=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)NCc1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIInChI=1S/C23H27N3O4.C2H2O4/c27-23(24-13-17-1-4-21-22(12-17)30-16-29-21)15-26-8-6-25(7-9-26)14-18-2-3-20-19(11-18)5-10-28-20;3-1(4)2(5)6/h1-4,11-12H,5-10,13-16H2,(H,24,27);(H,3,4)(H,5,6)
InChIKeyYHMAXDCQMCVJBO-UHFFFAOYSA-N
MW499.52 g/mol
LogP0.94
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid (PubChem CID 17413436) has the molecular formula C25H29N3O8 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
PubChem CID17413436
Molecular FormulaC25H29N3O8
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
SMILESO=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)NCc1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIInChI=1S/C23H27N3O4.C2H2O4/c27-23(24-13-17-1-4-21-22(12-17)30-16-29-21)15-26-8-6-25(7-9-26)14-18-2-3-20-19(11-18)5-10-28-20;3-1(4)2(5)6/h1-4,11-12H,5-10,13-16H2,(H,24,27);(H,3,4)(H,5,6)
InChIKeyYHMAXDCQMCVJBO-UHFFFAOYSA-N
XLogP0.94
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 9127510
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 30635854
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 31000776
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 9126673
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N-propylacetamide
CID 9127399
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 9126554
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid (CID 17413436) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid is O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)NCc1ccc2c(c1)OCO2.O=C(O)C(=O)O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid?
The InChIKey is YHMAXDCQMCVJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.C2H2O4/c27-23(24-13-17-1-4-21-22(12-17)30-16-29-21)15-26-8-6-25(7-9-26)14-18-2-3-20-19(11-18)5-10-28-20;3-1(4)2(5)6/h1-4,11-12H,5-10,13-16H2,(H,24,27);(H,3,4)(H,5,6).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid has a molecular weight of 499.52 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid is sourced from PubChem (CID 17413436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).