N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide

C14H19N3O5 — CID 84553535

IUPACN-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
SMILESCC(=O)NCCNC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5/c1-11(18)15-8-9-16-14(19)7-4-10-22-13-6-3-2-5-12(13)17(20)21/h2-3,5-6H,4,7-10H2,1H3,(H,15,18)(H,16,19)
InChIKeyLAOYZDUFZWSCNJ-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.01
Rot. Bonds9

About N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide

N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide (PubChem CID 84553535) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
PubChem CID84553535
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC NameN-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
SMILESCC(=O)NCCNC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5/c1-11(18)15-8-9-16-14(19)7-4-10-22-13-6-3-2-5-12(13)17(20)21/h2-3,5-6H,4,7-10H2,1H3,(H,15,18)(H,16,19)
InChIKeyLAOYZDUFZWSCNJ-UHFFFAOYSA-N
XLogP1.01
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
CID 84553929
N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119502504
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide
CID 84553927
N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119407258
N-(2-acetamidoethyl)-4-(2-aminophenoxy)butanamide
CID 84555823
N-(2-acetamidoethyl)-4-(2-bromophenoxy)butanamide
CID 47038930
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-(2-aminoethyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119384068
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
5-(2-nitrophenoxy)pentanehydrazide
CID 63576866
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide (CID 84553535) is N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide is CC(=O)NCCNC(=O)CCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide?
The InChIKey is LAOYZDUFZWSCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-11(18)15-8-9-16-14(19)7-4-10-22-13-6-3-2-5-12(13)17(20)21/h2-3,5-6H,4,7-10H2,1H3,(H,15,18)(H,16,19).
What are the key properties of N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide?
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide has a molecular weight of 309.32 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84553535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).