N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide

C23H20N4O6 — CID 25412652

IUPACN'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NNC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C23H20N4O6/c28-21(24-25-22(29)13-16-7-3-6-15-5-1-2-8-18(15)16)9-4-12-26-19-11-10-17(27(31)32)14-20(19)33-23(26)30/h1-3,5-8,10-11,14H,4,9,12-13H2,(H,24,28)(H,25,29)
InChIKeyBCUJZHFXZYCUAZ-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.83
Rot. Bonds7

About N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide

N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide (PubChem CID 25412652) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide.

Molecular Properties

Compound NameN'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
PubChem CID25412652
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC NameN'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NNC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C23H20N4O6/c28-21(24-25-22(29)13-16-7-3-6-15-5-1-2-8-18(15)16)9-4-12-26-19-11-10-17(27(31)32)14-20(19)33-23(26)30/h1-3,5-8,10-11,14H,4,9,12-13H2,(H,24,28)(H,25,29)
InChIKeyBCUJZHFXZYCUAZ-UHFFFAOYSA-N
XLogP2.83
TPSA136.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.83
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-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
N-[(2,3-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55582817
N-[1-(1-benzofuran-2-yl)ethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46828224
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55676806
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylmethoxypropyl)butanamide
CID 41365875

Frequently Asked Questions

What is the IUPAC name of N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide?
The IUPAC name of N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide (CID 25412652) is N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide.
What is the SMILES notation for N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide?
The canonical SMILES for N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NNC(=O)Cc1cccc2ccccc12.
What is the InChIKey of N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide?
The InChIKey is BCUJZHFXZYCUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6/c28-21(24-25-22(29)13-16-7-3-6-15-5-1-2-8-18(15)16)9-4-12-26-19-11-10-17(27(31)32)14-20(19)33-23(26)30/h1-3,5-8,10-11,14H,4,9,12-13H2,(H,24,28)(H,25,29).
What are the key properties of N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide?
N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide has a molecular weight of 448.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide is sourced from PubChem (CID 25412652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).