N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide

C23H22N4O5 — CID 55996795

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
SMILESCC(Nc1ccc(C(=O)NCC2COc3ccccc3O2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C23H22N4O5/c1-15(18-6-4-5-11-24-18)26-19-10-9-16(12-20(19)27(29)30)23(28)25-13-17-14-31-21-7-2-3-8-22(21)32-17/h2-12,15,17,26H,13-14H2,1H3,(H,25,28)
InChIKeySUCVRZHCYHFCEJ-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.73
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide (PubChem CID 55996795) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
PubChem CID55996795
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
SMILESCC(Nc1ccc(C(=O)NCC2COc3ccccc3O2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C23H22N4O5/c1-15(18-6-4-5-11-24-18)26-19-10-9-16(12-20(19)27(29)30)23(28)25-13-17-14-31-21-7-2-3-8-22(21)32-17/h2-12,15,17,26H,13-14H2,1H3,(H,25,28)
InChIKeySUCVRZHCYHFCEJ-UHFFFAOYSA-N
XLogP3.73
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
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-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119460161
N-(2-morpholin-4-ylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996649
N-cyclopropyl-3-nitro-N-propyl-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 97185514
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7408958
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119565077
N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
CID 99781849

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide (CID 55996795) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide is CC(Nc1ccc(C(=O)NCC2COc3ccccc3O2)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?
The InChIKey is SUCVRZHCYHFCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-15(18-6-4-5-11-24-18)26-19-10-9-16(12-20(19)27(29)30)23(28)25-13-17-14-31-21-7-2-3-8-22(21)32-17/h2-12,15,17,26H,13-14H2,1H3,(H,25,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide has a molecular weight of 434.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide is sourced from PubChem (CID 55996795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).