N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide

C19H18N2O4 — CID 8896856

IUPACN-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide
SMILESCOc1ccc(NCc2cc(=O)oc3cc(NC(C)=O)ccc23)cc1
InChIInChI=1S/C19H18N2O4/c1-12(22)21-15-5-8-17-13(9-19(23)25-18(17)10-15)11-20-14-3-6-16(24-2)7-4-14/h3-10,20H,11H2,1-2H3,(H,21,22)
InChIKeyCHIMQEUSTFLYFA-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.37
Rot. Bonds5

About N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide

N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide (PubChem CID 8896856) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide
PubChem CID8896856
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide
SMILESCOc1ccc(NCc2cc(=O)oc3cc(NC(C)=O)ccc23)cc1
InChIInChI=1S/C19H18N2O4/c1-12(22)21-15-5-8-17-13(9-19(23)25-18(17)10-15)11-20-14-3-6-16(24-2)7-4-14/h3-10,20H,11H2,1-2H3,(H,21,22)
InChIKeyCHIMQEUSTFLYFA-UHFFFAOYSA-N
XLogP3.37
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide (CID 8896856) is N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide is COc1ccc(NCc2cc(=O)oc3cc(NC(C)=O)ccc23)cc1.
What is the InChIKey of N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is CHIMQEUSTFLYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12(22)21-15-5-8-17-13(9-19(23)25-18(17)10-15)11-20-14-3-6-16(24-2)7-4-14/h3-10,20H,11H2,1-2H3,(H,21,22).
What are the key properties of N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide?
N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 338.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 8896856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).