N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide

C13H17N3O4 — CID 23279451

IUPACN'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
SMILESCCCN[13C](=O)[13C](=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O4/c1-2-8-14-12(17)13(18)15-9-7-10-3-5-11(6-4-10)16(19)20/h3-6H,2,7-9H2,1H3,(H,14,17)(H,15,18)/i12+1,13+1
InChIKeyITAJMQTZOGUOAK-ULRYTFMMSA-N
MW281.28 g/mol
LogP0.78
Rot. Bonds6

About N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide

N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide (PubChem CID 23279451) has the molecular formula C13H17N3O4 and a molecular weight of 281.28 g/mol. Its IUPAC name is N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide.

Molecular Properties

Compound NameN'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
PubChem CID23279451
Molecular FormulaC13H17N3O4
Molecular Weight281.28 g/mol
Exact Mass281.13
IUPAC NameN'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
SMILESCCCN[13C](=O)[13C](=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O4/c1-2-8-14-12(17)13(18)15-9-7-10-3-5-11(6-4-10)16(19)20/h3-6H,2,7-9H2,1H3,(H,14,17)(H,15,18)/i12+1,13+1
InChIKeyITAJMQTZOGUOAK-ULRYTFMMSA-N
XLogP0.78
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-[2-(4-nitrophenyl)ethyl]pentanamide
CID 110294427
1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
CID 141036087
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
2-(4-nitrophenyl)-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9163121
2-amino-2-methyl-N-[2-(4-nitrophenyl)ethyl]pentanamide;hydrochloride
CID 119745886
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-propyloxamide
CID 5363154
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide?
The IUPAC name of N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide (CID 23279451) is N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide.
What is the SMILES notation for N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide?
The canonical SMILES for N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide is CCCN[13C](=O)[13C](=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide?
The InChIKey is ITAJMQTZOGUOAK-ULRYTFMMSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-8-14-12(17)13(18)15-9-7-10-3-5-11(6-4-10)16(19)20/h3-6H,2,7-9H2,1H3,(H,14,17)(H,15,18)/i12+1,13+1.
What are the key properties of N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide?
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide has a molecular weight of 281.28 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide is sourced from PubChem (CID 23279451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).