N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide

C22H21NO4 — CID 22216697

IUPACN-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide
SMILESCCN(Cc1ccc(OC)cc1)C(=O)C1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO4/c1-4-23(13-15-9-11-16(27-3)12-10-15)22(26)19-14(2)20(24)17-7-5-6-8-18(17)21(19)25/h5-12H,4,13H2,1-3H3
InChIKeyLPKPIUFSBCTTST-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.44
Rot. Bonds5

About N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide

N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide (PubChem CID 22216697) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide
PubChem CID22216697
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC NameN-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide
SMILESCCN(Cc1ccc(OC)cc1)C(=O)C1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO4/c1-4-23(13-15-9-11-16(27-3)12-10-15)22(26)19-14(2)20(24)17-7-5-6-8-18(17)21(19)25/h5-12H,4,13H2,1-3H3
InChIKeyLPKPIUFSBCTTST-UHFFFAOYSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide?
The IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide (CID 22216697) is N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide is CCN(Cc1ccc(OC)cc1)C(=O)C1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide?
The InChIKey is LPKPIUFSBCTTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-4-23(13-15-9-11-16(27-3)12-10-15)22(26)19-14(2)20(24)17-7-5-6-8-18(17)21(19)25/h5-12H,4,13H2,1-3H3.
What are the key properties of N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide?
N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxonaphthalene-2-carboxamide is sourced from PubChem (CID 22216697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).