N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C24H26N4O5 — CID 55908377

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26N4O5/c1-4-20(19-9-10-21-22(13-19)33-12-11-32-21)25-24(29)18-7-5-17(6-8-18)14-27-16(3)23(28(30)31)15(2)26-27/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,25,29)
InChIKeyBOONTPRTZQATFO-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.11
Rot. Bonds7

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 55908377) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID55908377
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26N4O5/c1-4-20(19-9-10-21-22(13-19)33-12-11-32-21)25-24(29)18-7-5-17(6-8-18)14-27-16(3)23(28(30)31)15(2)26-27/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,25,29)
InChIKeyBOONTPRTZQATFO-UHFFFAOYSA-N
XLogP4.11
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.11
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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 46520354
[(2S)-2-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937888
propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate
CID 46657344
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 9482200
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]benzamide
CID 19467184
4-acetamido-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]benzamide
CID 60538347
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(dimethylsulfamoyl)benzamide
CID 55907467
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 55908377) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is CCC(NC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is BOONTPRTZQATFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-4-20(19-9-10-21-22(13-19)33-12-11-32-21)25-24(29)18-7-5-17(6-8-18)14-27-16(3)23(28(30)31)15(2)26-27/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,25,29).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 450.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 55908377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).