N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide

C19H21N3O5 — CID 46761075

IUPACN-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide
SMILESCCC(=O)Nc1cc(NC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C19H21N3O5/c1-4-18(23)21-17-11-14(6-5-12(17)2)20-19(24)13(3)27-16-9-7-15(8-10-16)22(25)26/h5-11,13H,4H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyVDIWMMCTXUZDIE-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.66
Rot. Bonds7

About N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide

N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide (PubChem CID 46761075) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide
PubChem CID46761075
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide
SMILESCCC(=O)Nc1cc(NC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C19H21N3O5/c1-4-18(23)21-17-11-14(6-5-12(17)2)20-19(24)13(3)27-16-9-7-15(8-10-16)22(25)26/h5-11,13H,4H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyVDIWMMCTXUZDIE-UHFFFAOYSA-N
XLogP3.66
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
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

2-(4-chlorophenoxy)-N-[4-methyl-3-(propanoylamino)phenyl]propanamide
CID 46761037
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
(2S)-2-(4-ethylphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 9236398
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
(2S)-2-(4-methoxyphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 719492
(2R)-N-(2-methyl-5-nitrophenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 9239004
2-(4-tert-butylphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 17046256
N-[4-(diethylamino)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951209
2-methyl-N-[3-[2-(4-nitrophenoxy)propanoylamino]phenyl]propanamide
CID 17189238
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276
(2R)-N-(3-acetylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632124

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide?
The IUPAC name of N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide (CID 46761075) is N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide.
What is the SMILES notation for N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide?
The canonical SMILES for N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide is CCC(=O)Nc1cc(NC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)ccc1C.
What is the InChIKey of N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide?
The InChIKey is VDIWMMCTXUZDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-4-18(23)21-17-11-14(6-5-12(17)2)20-19(24)13(3)27-16-9-7-15(8-10-16)22(25)26/h5-11,13H,4H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide?
N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide has a molecular weight of 371.39 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 46761075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).