(2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide

C14H17N3O4 — CID 9384304

IUPAC(2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)N(C)CCC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-10-9-12(5-6-13(10)17(19)20)21-11(2)14(18)16(3)8-4-7-15/h5-6,9,11H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyWGOCAVBTSQNURK-NSHDSACASA-N
MW291.31 g/mol
LogP2.04
Rot. Bonds6

About (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide

(2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide (PubChem CID 9384304) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide
PubChem CID9384304
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)N(C)CCC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-10-9-12(5-6-13(10)17(19)20)21-11(2)14(18)16(3)8-4-7-15/h5-6,9,11H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyWGOCAVBTSQNURK-NSHDSACASA-N
XLogP2.04
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880497
(2R)-2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8887404
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
CID 66339011
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
CID 103201685
N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
CID 113227352
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
CID 69436741
3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide
CID 63574587

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide (CID 9384304) is (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide is Cc1cc(O[C@@H](C)C(=O)N(C)CCC#N)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide?
The InChIKey is WGOCAVBTSQNURK-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10-9-12(5-6-13(10)17(19)20)21-11(2)14(18)16(3)8-4-7-15/h5-6,9,11H,4,8H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide?
(2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide has a molecular weight of 291.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide is sourced from PubChem (CID 9384304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).