N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide

C22H19N5O6 — CID 55997944

IUPACN'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCC(Nc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C22H19N5O6/c1-13(16-4-2-3-9-23-16)24-17-7-5-14(10-18(17)27(30)31)21(28)25-26-22(29)15-6-8-19-20(11-15)33-12-32-19/h2-11,13,24H,12H2,1H3,(H,25,28)(H,26,29)
InChIKeyPHRBDFVZKABNGM-UHFFFAOYSA-N
MW449.42 g/mol
LogP2.97
Rot. Bonds6

About N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 55997944) has the molecular formula C22H19N5O6 and a molecular weight of 449.42 g/mol. Its IUPAC name is N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID55997944
Molecular FormulaC22H19N5O6
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC NameN'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCC(Nc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C22H19N5O6/c1-13(16-4-2-3-9-23-16)24-17-7-5-14(10-18(17)27(30)31)21(28)25-26-22(29)15-6-8-19-20(11-15)33-12-32-19/h2-11,13,24H,12H2,1H3,(H,25,28)(H,26,29)
InChIKeyPHRBDFVZKABNGM-UHFFFAOYSA-N
XLogP2.97
TPSA144.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996795
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
(4-methylpiperidin-1-yl)-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124570
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119565077
N-(2-morpholin-4-ylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996649
N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
CID 99781849
3-nitro-N-piperidin-3-yl-4-(1-pyridin-2-ylethylamino)benzamide
CID 119424565

Frequently Asked Questions

What is the IUPAC name of N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide (CID 55997944) is N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide is CC(Nc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is PHRBDFVZKABNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O6/c1-13(16-4-2-3-9-23-16)24-17-7-5-14(10-18(17)27(30)31)21(28)25-26-22(29)15-6-8-19-20(11-15)33-12-32-19/h2-11,13,24H,12H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 449.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 55997944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).