N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide

C14H17N3O5 — CID 87018691

IUPACN-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCCN(CCC#N)C(=O)COc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-3-16(8-4-7-15)14(18)10-22-13-6-5-11(21-2)9-12(13)17(19)20/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyWKUHROTVKNPPIB-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.74
Rot. Bonds8

About N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide

N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide (PubChem CID 87018691) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
PubChem CID87018691
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC NameN-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCCN(CCC#N)C(=O)COc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-3-16(8-4-7-15)14(18)10-22-13-6-5-11(21-2)9-12(13)17(19)20/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyWKUHROTVKNPPIB-UHFFFAOYSA-N
XLogP1.74
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide
CID 38930573
N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
CID 103201685
2-(4-methoxy-2-nitrophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 78765507
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9337841
N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880497
2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile
CID 7983389
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
CID 8886693
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-ethylacetamide
CID 87018263
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713
N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide
CID 21209849
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
CID 8537615

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide (CID 87018691) is N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide is CCN(CCC#N)C(=O)COc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide?
The InChIKey is WKUHROTVKNPPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-3-16(8-4-7-15)14(18)10-22-13-6-5-11(21-2)9-12(13)17(19)20/h5-6,9H,3-4,8,10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide?
N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide has a molecular weight of 307.31 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide is sourced from PubChem (CID 87018691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).