2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide

C19H21N3O4 — CID 17169274

IUPAC2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
SMILESC/C(=N\NC(=O)C(C)Oc1ccc(C)c(C)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4/c1-12-8-9-18(10-13(12)2)26-15(4)19(23)21-20-14(3)16-6-5-7-17(11-16)22(24)25/h5-11,15H,1-4H3,(H,21,23)/b20-14+
InChIKeyHPCNBSBIOWTFRY-XSFVSMFZSA-N
MW355.39 g/mol
LogP3.52
Rot. Bonds6

About 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide

2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide (PubChem CID 17169274) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
PubChem CID17169274
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
SMILESC/C(=N\NC(=O)C(C)Oc1ccc(C)c(C)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4/c1-12-8-9-18(10-13(12)2)26-15(4)19(23)21-20-14(3)16-6-5-7-17(11-16)22(24)25/h5-11,15H,1-4H3,(H,21,23)/b20-14+
InChIKeyHPCNBSBIOWTFRY-XSFVSMFZSA-N
XLogP3.52
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-2-naphthalen-2-yloxy-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 8757437
2-(3,4-dimethylphenyl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4014223
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N'-[(Z)-1-(3-nitrophenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351495
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 1087227
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
2-(3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 927162
4-(2-methylpropanoylamino)-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4925093
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
2-methoxy-5-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4552402
2-(2-methylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 5404940

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide (CID 17169274) is 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide is C/C(=N\NC(=O)C(C)Oc1ccc(C)c(C)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide?
The InChIKey is HPCNBSBIOWTFRY-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12-8-9-18(10-13(12)2)26-15(4)19(23)21-20-14(3)16-6-5-7-17(11-16)22(24)25/h5-11,15H,1-4H3,(H,21,23)/b20-14+.
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide?
2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide has a molecular weight of 355.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide is sourced from PubChem (CID 17169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).