2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide

C22H24N4O5 — CID 42643726

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C22H24N4O5/c27-21(23-16-2-3-17-19(10-16)29-13-22(28)24-17)12-26-7-5-25(6-8-26)11-15-1-4-18-20(9-15)31-14-30-18/h1-4,9-10H,5-8,11-14H2,(H,23,27)(H,24,28)
InChIKeyOPNNOHXWLQANBX-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.50
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide (PubChem CID 42643726) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
PubChem CID42643726
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C22H24N4O5/c27-21(23-16-2-3-17-19(10-16)29-13-22(28)24-17)12-26-7-5-25(6-8-26)11-15-1-4-18-20(9-15)31-14-30-18/h1-4,9-10H,5-8,11-14H2,(H,23,27)(H,24,28)
InChIKeyOPNNOHXWLQANBX-UHFFFAOYSA-N
XLogP1.50
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 46911637
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2518924
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide
CID 166400937
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide (CID 42643726) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The InChIKey is OPNNOHXWLQANBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c27-21(23-16-2-3-17-19(10-16)29-13-22(28)24-17)12-26-7-5-25(6-8-26)11-15-1-4-18-20(9-15)31-14-30-18/h1-4,9-10H,5-8,11-14H2,(H,23,27)(H,24,28).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide has a molecular weight of 424.46 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide is sourced from PubChem (CID 42643726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).