(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide

C18H20N2O5 — CID 7695065

IUPAC(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
SMILESCOc1ccc(O[C@@H](C)C(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O5/c1-13(18(21)19(2)12-14-7-5-4-6-8-14)25-17-10-9-15(24-3)11-16(17)20(22)23/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyJVNDNKXTXRRNLM-ZDUSSCGKSA-N
MW344.37 g/mol
LogP3.03
Rot. Bonds7

About (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide

(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide (PubChem CID 7695065) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
PubChem CID7695065
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
SMILESCOc1ccc(O[C@@H](C)C(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O5/c1-13(18(21)19(2)12-14-7-5-4-6-8-14)25-17-10-9-15(24-3)11-16(17)20(22)23/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyJVNDNKXTXRRNLM-ZDUSSCGKSA-N
XLogP3.03
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.03
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

(2R)-N-[(3-fluorophenyl)methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
CID 8537713
N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-propan-2-ylacetamide
CID 7473394
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 7726336
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-methylpropanamide
CID 112787380
N-benzyl-2-(2-ethylphenoxy)-N-methylpropanamide
CID 132760201
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 31475648
2-(2,3-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 43904465
N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
CID 48845505
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(3-methylphenoxy)propanamide
CID 21368307
(2S)-N-benzyl-2-(6-bromonaphthalen-2-yl)oxy-N-methylpropanamide
CID 7786732
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide (CID 7695065) is (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide is COc1ccc(O[C@@H](C)C(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide?
The InChIKey is JVNDNKXTXRRNLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-13(18(21)19(2)12-14-7-5-4-6-8-14)25-17-10-9-15(24-3)11-16(17)20(22)23/h4-11,13H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide?
(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide has a molecular weight of 344.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide is sourced from PubChem (CID 7695065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).