N-benzyl-4-(2-nitrophenyl)butanamide

C17H18N2O3 — CID 118501248

IUPACN-benzyl-4-(2-nitrophenyl)butanamide
SMILESO=C(CCCc1ccccc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-17(18-13-14-7-2-1-3-8-14)12-6-10-15-9-4-5-11-16(15)19(21)22/h1-5,7-9,11H,6,10,12-13H2,(H,18,20)
InChIKeyWXNBYMOBQOZBJF-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.23
Rot. Bonds7

About N-benzyl-4-(2-nitrophenyl)butanamide

N-benzyl-4-(2-nitrophenyl)butanamide (PubChem CID 118501248) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-benzyl-4-(2-nitrophenyl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(2-nitrophenyl)butanamide
PubChem CID118501248
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-benzyl-4-(2-nitrophenyl)butanamide
SMILESO=C(CCCc1ccccc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-17(18-13-14-7-2-1-3-8-14)12-6-10-15-9-4-5-11-16(15)19(21)22/h1-5,7-9,11H,6,10,12-13H2,(H,18,20)
InChIKeyWXNBYMOBQOZBJF-UHFFFAOYSA-N
XLogP3.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride
CID 119280318
N-[(4-aminophenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 116649980
N-(4-anilinophenyl)-4-(2-nitrophenyl)butanamide
CID 141025082
N-benzyl-4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3284801
1-(2-nitrophenyl)heptan-4-one
CID 63061957
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
(2-nitrophenyl)methylcarbamic acid
CID 18621803
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
N-benzyl-3-(2-hydroxyphenyl)propanamide
CID 3438013

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-nitrophenyl)butanamide?
The IUPAC name of N-benzyl-4-(2-nitrophenyl)butanamide (CID 118501248) is N-benzyl-4-(2-nitrophenyl)butanamide.
What is the SMILES notation for N-benzyl-4-(2-nitrophenyl)butanamide?
The canonical SMILES for N-benzyl-4-(2-nitrophenyl)butanamide is O=C(CCCc1ccccc1[N+](=O)[O-])NCc1ccccc1.
What is the InChIKey of N-benzyl-4-(2-nitrophenyl)butanamide?
The InChIKey is WXNBYMOBQOZBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17(18-13-14-7-2-1-3-8-14)12-6-10-15-9-4-5-11-16(15)19(21)22/h1-5,7-9,11H,6,10,12-13H2,(H,18,20).
What are the key properties of N-benzyl-4-(2-nitrophenyl)butanamide?
N-benzyl-4-(2-nitrophenyl)butanamide has a molecular weight of 298.34 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-nitrophenyl)butanamide is sourced from PubChem (CID 118501248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).