N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide

C14H21N3O4 — CID 84553929

IUPACN-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
SMILESCN(C)CCNC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-16(2)10-9-15-14(18)8-5-11-21-13-7-4-3-6-12(13)17(19)20/h3-4,6-7H,5,8-11H2,1-2H3,(H,15,18)
InChIKeyXCIHNVHZVUTIBR-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.43
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide

N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide (PubChem CID 84553929) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
PubChem CID84553929
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
SMILESCN(C)CCNC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-16(2)10-9-15-14(18)8-5-11-21-13-7-4-3-6-12(13)17(19)20/h3-4,6-7H,5,8-11H2,1-2H3,(H,15,18)
InChIKeyXCIHNVHZVUTIBR-UHFFFAOYSA-N
XLogP1.43
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
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-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide
CID 84553927
N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119407258
N-(2-aminoethyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119384068
N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119502504
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
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
N-[3-(dimethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 3387628
N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide (CID 84553929) is N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide is CN(C)CCNC(=O)CCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide?
The InChIKey is XCIHNVHZVUTIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-16(2)10-9-15-14(18)8-5-11-21-13-7-4-3-6-12(13)17(19)20/h3-4,6-7H,5,8-11H2,1-2H3,(H,15,18).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide?
N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide has a molecular weight of 295.34 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84553929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).