N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide

C18H18N2O6 — CID 84552456

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O6/c21-18(19-11-13-7-8-16-17(10-13)26-12-25-16)6-3-9-24-15-5-2-1-4-14(15)20(22)23/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,19,21)
InChIKeyWKYJQPACUZJFMY-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.80
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide (PubChem CID 84552456) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
PubChem CID84552456
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O6/c21-18(19-11-13-7-8-16-17(10-13)26-12-25-16)6-3-9-24-15-5-2-1-4-14(15)20(22)23/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,19,21)
InChIKeyWKYJQPACUZJFMY-UHFFFAOYSA-N
XLogP2.80
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765827
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2563855
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
CID 84553929
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-methoxyethoxy)anilino]acetamide
CID 52758367

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide (CID 84552456) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide is O=C(CCCOc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide?
The InChIKey is WKYJQPACUZJFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c21-18(19-11-13-7-8-16-17(10-13)26-12-25-16)6-3-9-24-15-5-2-1-4-14(15)20(22)23/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide has a molecular weight of 358.35 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84552456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).