4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide

C23H26N4O6 — CID 55377046

IUPAC4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N(C)CC3COc4ccccc4O3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O6/c1-16(28)25-9-11-26(12-10-25)19-8-7-17(13-20(19)27(30)31)23(29)24(2)14-18-15-32-21-5-3-4-6-22(21)33-18/h3-8,13,18H,9-12,14-15H2,1-2H3
InChIKeyAJNWZGORIHBUNT-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.18
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide (PubChem CID 55377046) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
PubChem CID55377046
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N(C)CC3COc4ccccc4O3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O6/c1-16(28)25-9-11-26(12-10-25)19-8-7-17(13-20(19)27(30)31)23(29)24(2)14-18-15-32-21-5-3-4-6-22(21)33-18/h3-8,13,18H,9-12,14-15H2,1-2H3
InChIKeyAJNWZGORIHBUNT-UHFFFAOYSA-N
XLogP2.18
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 42905030
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7408958
4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide
CID 119653269
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 124839176
4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
CID 40939810
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 55376999
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 31981968
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10160322

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide (CID 55377046) is 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)N(C)CC3COc4ccccc4O3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide?
The InChIKey is AJNWZGORIHBUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-16(28)25-9-11-26(12-10-25)19-8-7-17(13-20(19)27(30)31)23(29)24(2)14-18-15-32-21-5-3-4-6-22(21)33-18/h3-8,13,18H,9-12,14-15H2,1-2H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide has a molecular weight of 454.48 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 55377046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).