2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

C18H18N4O5 — CID 46495042

IUPAC2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N4O5/c1-13-3-2-4-16(9-13)27-12-18(24)19-11-17(23)21-20-10-14-5-7-15(8-6-14)22(25)26/h2-10H,11-12H2,1H3,(H,19,24)(H,21,23)/b20-10+
InChIKeyFENDSNIZLWRLFD-KEBDBYFISA-N
MW370.37 g/mol
LogP1.55
Rot. Bonds8

About 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 46495042) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID46495042
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N4O5/c1-13-3-2-4-16(9-13)27-12-18(24)19-11-17(23)21-20-10-14-5-7-15(8-6-14)22(25)26/h2-10H,11-12H2,1H3,(H,19,24)(H,21,23)/b20-10+
InChIKeyFENDSNIZLWRLFD-KEBDBYFISA-N
XLogP1.55
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 46495042) is 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is FENDSNIZLWRLFD-KEBDBYFISA-N. The full InChI is InChI=1S/C18H18N4O5/c1-13-3-2-4-16(9-13)27-12-18(24)19-11-17(23)21-20-10-14-5-7-15(8-6-14)22(25)26/h2-10H,11-12H2,1H3,(H,19,24)(H,21,23)/b20-10+.
What are the key properties of 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 370.37 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 46495042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).