N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide

C25H24N4O6 — CID 92656297

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide
SMILESC[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C25H24N4O6/c1-16(17-5-3-2-4-6-17)26-15-24(30)28-21-9-8-19(29(32)33)14-20(21)25(31)27-18-7-10-22-23(13-18)35-12-11-34-22/h2-10,13-14,16,26H,11-12,15H2,1H3,(H,27,31)(H,28,30)/t16-/m1/s1
InChIKeyZTGVKTVXUKUZRJ-MRXNPFEDSA-N
MW476.49 g/mol
LogP3.91
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide (PubChem CID 92656297) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide
PubChem CID92656297
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide
SMILESC[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C25H24N4O6/c1-16(17-5-3-2-4-6-17)26-15-24(30)28-21-9-8-19(29(32)33)14-20(21)25(31)27-18-7-10-22-23(13-18)35-12-11-34-22/h2-10,13-14,16,26H,11-12,15H2,1H3,(H,27,31)(H,28,30)/t16-/m1/s1
InChIKeyZTGVKTVXUKUZRJ-MRXNPFEDSA-N
XLogP3.91
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
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-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
2-[[2-(benzhydrylamino)acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 2516875
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 39966308
2-[1-(2-chlorophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 18085953
2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide
CID 17407591
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
N-(4-chloro-2-nitrophenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898566
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169045
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25475559
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide
CID 24502130
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 166792153

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide (CID 92656297) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide is C[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide?
The InChIKey is ZTGVKTVXUKUZRJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-16(17-5-3-2-4-6-17)26-15-24(30)28-21-9-8-19(29(32)33)14-20(21)25(31)27-18-7-10-22-23(13-18)35-12-11-34-22/h2-10,13-14,16,26H,11-12,15H2,1H3,(H,27,31)(H,28,30)/t16-/m1/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide has a molecular weight of 476.49 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide is sourced from PubChem (CID 92656297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).