(2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide

C18H20N2O4 — CID 99958785

IUPAC(2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O4/c1-4-16(24-17-10-5-7-12(2)13(17)3)18(21)19-14-8-6-9-15(11-14)20(22)23/h5-11,16H,4H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyGNCNQKYHKQJTHW-INIZCTEOSA-N
MW328.37 g/mol
LogP4.01
Rot. Bonds6

About (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide

(2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide (PubChem CID 99958785) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide
PubChem CID99958785
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O4/c1-4-16(24-17-10-5-7-12(2)13(17)3)18(21)19-14-8-6-9-15(11-14)20(22)23/h5-11,16H,4H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyGNCNQKYHKQJTHW-INIZCTEOSA-N
XLogP4.01
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
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'}

Analyze (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 46763828
(2R)-2-(2-methoxyphenoxy)-N-(3-nitrophenyl)butanamide
CID 9172432
(2R)-2-naphthalen-1-yloxy-N-(3-nitrophenyl)butanamide
CID 92684735
(2S)-2-(2,3-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 30393331
2-(2-butan-2-ylphenoxy)-N-(3-nitrophenyl)butanamide
CID 17150578
(2S)-2-(2,3-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)butanamide
CID 28575504
(2S)-N-(3-chlorophenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 92682220
(2S)-2-(4-fluorophenoxy)-N-(3-nitrophenyl)butanamide
CID 92682200
(2R)-2-ethoxy-N-(3-nitrophenyl)butanamide
CID 94183984
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)butanamide
CID 21368486
2-(4-ethylphenoxy)-N-(3-nitrophenyl)butanamide
CID 132651293
N-(3,4-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 43910432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide (CID 99958785) is (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide is CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide?
The InChIKey is GNCNQKYHKQJTHW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-16(24-17-10-5-7-12(2)13(17)3)18(21)19-14-8-6-9-15(11-14)20(22)23/h5-11,16H,4H2,1-3H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide?
(2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide has a molecular weight of 328.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide is sourced from PubChem (CID 99958785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).