2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

C18H18N4O4 — CID 2349836

IUPAC2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESCOc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O4/c1-26-16-10-8-15(9-11-16)19-13-18(23)21-20-12-4-6-14-5-2-3-7-17(14)22(24)25/h2-12,19H,13H2,1H3,(H,21,23)/b6-4+,20-12+
InChIKeyKKJHDXGTJWZPGZ-FKTOWYLZSA-N
MW354.37 g/mol
LogP2.83
Rot. Bonds8

About 2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (PubChem CID 2349836) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
PubChem CID2349836
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESCOc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O4/c1-26-16-10-8-15(9-11-16)19-13-18(23)21-20-12-4-6-14-5-2-3-7-17(14)22(24)25/h2-12,19H,13H2,1H3,(H,21,23)/b6-4+,20-12+
InChIKeyKKJHDXGTJWZPGZ-FKTOWYLZSA-N
XLogP2.83
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (CID 2349836) is 2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is COc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The InChIKey is KKJHDXGTJWZPGZ-FKTOWYLZSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-26-16-10-8-15(9-11-16)19-13-18(23)21-20-12-4-6-14-5-2-3-7-17(14)22(24)25/h2-12,19H,13H2,1H3,(H,21,23)/b6-4+,20-12+.
What are the key properties of 2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 354.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 2349836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).