2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide

C20H22N4O5 — CID 22199749

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O5/c25-20(21-16-2-4-17(5-3-16)24(26)27)13-23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,21,25)
InChIKeyYLKRJTQEZWZLQX-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.08
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 22199749) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
PubChem CID22199749
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O5/c25-20(21-16-2-4-17(5-3-16)24(26)27)13-23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,21,25)
InChIKeyYLKRJTQEZWZLQX-UHFFFAOYSA-N
XLogP2.08
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2518924
3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
CID 18121776
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 42643726
1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8746156
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
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-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide (CID 22199749) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is YLKRJTQEZWZLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c25-20(21-16-2-4-17(5-3-16)24(26)27)13-23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,21,25).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 398.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 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-(4-nitrophenyl)acetamide is sourced from PubChem (CID 22199749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).