N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide

C19H20N2O4 — CID 19863365

IUPACN-benzyl-N-(4-nitrophenyl)-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O4/c1-2-18(22)12-13-19(23)20(14-15-6-4-3-5-7-15)16-8-10-17(11-9-16)21(24)25/h3-11H,2,12-14H2,1H3
InChIKeyVWGCVDKIHUJTGK-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.89
Rot. Bonds8

About N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide

N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide (PubChem CID 19863365) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide.

Molecular Properties

Compound NameN-benzyl-N-(4-nitrophenyl)-4-oxohexanamide
PubChem CID19863365
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC NameN-benzyl-N-(4-nitrophenyl)-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O4/c1-2-18(22)12-13-19(23)20(14-15-6-4-3-5-7-15)16-8-10-17(11-9-16)21(24)25/h3-11H,2,12-14H2,1H3
InChIKeyVWGCVDKIHUJTGK-UHFFFAOYSA-N
XLogP3.89
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-[benzyl(methyl)amino]-N-(4-nitrophenyl)acetamide
CID 23507484
N-benzyl-2-(4-nitrophenoxy)-N-phenylacetamide
CID 41161693
N-benzyl-2-(4-nitropyrazol-1-yl)-N-phenylacetamide
CID 2982830
3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 41198475
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N-[(4-nitrophenyl)methyl]butanehydrazide
CID 178067833
2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
CID 23850978
N-benzyl-4-hydroxy-N-phenylbutanamide
CID 79191710
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
N-benzyl-N-(4-methoxyphenyl)hexanamide
CID 60594646
N-benzyl-5-hydroxy-N-phenylpentanamide
CID 79194764
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide?
The IUPAC name of N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide (CID 19863365) is N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide.
What is the SMILES notation for N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide?
The canonical SMILES for N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide is CCC(=O)CCC(=O)N(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide?
The InChIKey is VWGCVDKIHUJTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-18(22)12-13-19(23)20(14-15-6-4-3-5-7-15)16-8-10-17(11-9-16)21(24)25/h3-11H,2,12-14H2,1H3.
What are the key properties of N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide?
N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide has a molecular weight of 340.38 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide is sourced from PubChem (CID 19863365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).