(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide

C17H17ClN2O4 — CID 7865970

IUPAC(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C17H17ClN2O4/c1-3-19(13-7-5-4-6-8-13)17(21)12(2)24-16-10-9-14(20(22)23)11-15(16)18/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyXNVRTYSSEYBOLF-LBPRGKRZSA-N
MW348.79 g/mol
LogP4.07
Rot. Bonds6

About (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide

(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide (PubChem CID 7865970) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide
PubChem CID7865970
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C17H17ClN2O4/c1-3-19(13-7-5-4-6-8-13)17(21)12(2)24-16-10-9-14(20(22)23)11-15(16)18/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyXNVRTYSSEYBOLF-LBPRGKRZSA-N
XLogP4.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-2-(2-chloro-4-cyanophenoxy)-N-ethyl-N-phenylpropanamide
CID 8976826
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
(2R)-2-(2-chloro-4-nitrophenoxy)-N-(2-ethoxyphenyl)propanamide
CID 8956882
(2S)-N-ethyl-2-phenoxy-N-phenylpropanamide
CID 670227
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132181
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 8956846
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7865994
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603
2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide
CID 3323443
(2R)-2-(2-chloro-4-nitrophenoxy)-N-(2-cyanophenyl)propanamide
CID 7865952
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide (CID 7865970) is (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide is CCN(C(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide?
The InChIKey is XNVRTYSSEYBOLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-3-19(13-7-5-4-6-8-13)17(21)12(2)24-16-10-9-14(20(22)23)11-15(16)18/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide?
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide has a molecular weight of 348.79 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide is sourced from PubChem (CID 7865970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).