(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide

C18H18N2O5 — CID 8558864

IUPAC(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Oc2ccc(C=O)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H18N2O5/c1-11-4-6-15(12(2)8-11)19-18(22)13(3)25-17-7-5-14(10-21)9-16(17)20(23)24/h4-10,13H,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeySUDXONZWOTXMQD-ZDUSSCGKSA-N
MW342.35 g/mol
LogP3.43
Rot. Bonds6

About (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide

(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide (PubChem CID 8558864) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
PubChem CID8558864
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Oc2ccc(C=O)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H18N2O5/c1-11-4-6-15(12(2)8-11)19-18(22)13(3)25-17-7-5-14(10-21)9-16(17)20(23)24/h4-10,13H,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeySUDXONZWOTXMQD-ZDUSSCGKSA-N
XLogP3.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559143
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559100
(2R)-2-(4-formyl-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 8558961
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941347
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
(2S)-N-(2,4-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947097
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253
(2S)-N-(2-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941027
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003263

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide (CID 8558864) is (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide is Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C=O)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
The InChIKey is SUDXONZWOTXMQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-4-6-15(12(2)8-11)19-18(22)13(3)25-17-7-5-14(10-21)9-16(17)20(23)24/h4-10,13H,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide has a molecular weight of 342.35 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide is sourced from PubChem (CID 8558864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).