4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide

C24H28N4O6 — CID 55579513

IUPAC4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC(C)c3ccc4c(c3)OCCCO4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H28N4O6/c1-16(18-5-7-22-23(15-18)34-13-3-12-33-22)25-24(30)19-4-6-20(21(14-19)28(31)32)27-10-8-26(9-11-27)17(2)29/h4-7,14-16H,3,8-13H2,1-2H3,(H,25,30)
InChIKeyVVRRNCUYSDRRGF-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.92
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide (PubChem CID 55579513) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide
PubChem CID55579513
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC(C)c3ccc4c(c3)OCCCO4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H28N4O6/c1-16(18-5-7-22-23(15-18)34-13-3-12-33-22)25-24(30)19-4-6-20(21(14-19)28(31)32)27-10-8-26(9-11-27)17(2)29/h4-7,14-16H,3,8-13H2,1-2H3,(H,25,30)
InChIKeyVVRRNCUYSDRRGF-UHFFFAOYSA-N
XLogP2.92
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.92
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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 51177620
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 25355685
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
CID 16960350
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate
CID 55440000
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982
3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 8895348

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide (CID 55579513) is 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)NC(C)c3ccc4c(c3)OCCCO4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide?
The InChIKey is VVRRNCUYSDRRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-16(18-5-7-22-23(15-18)34-13-3-12-33-22)25-24(30)19-4-6-20(21(14-19)28(31)32)27-10-8-26(9-11-27)17(2)29/h4-7,14-16H,3,8-13H2,1-2H3,(H,25,30).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide has a molecular weight of 468.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 55579513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).