4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide

C21H21N3O2 — CID 58876656

IUPAC4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide
SMILESCCN(CC)c1ccc(/N=C2\C=C(C(N)=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H21N3O2/c1-3-24(4-2)15-11-9-14(10-12-15)23-19-13-18(21(22)26)20(25)17-8-6-5-7-16(17)19/h5-13H,3-4H2,1-2H3,(H2,22,26)/b23-19+
InChIKeyYFGDJYZUUUMIQX-FCDQGJHFSA-N
MW347.42 g/mol
LogP3.26
Rot. Bonds5

About 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide

4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide (PubChem CID 58876656) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide
PubChem CID58876656
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide
SMILESCCN(CC)c1ccc(/N=C2\C=C(C(N)=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H21N3O2/c1-3-24(4-2)15-11-9-14(10-12-15)23-19-13-18(21(22)26)20(25)17-8-6-5-7-16(17)19/h5-13H,3-4H2,1-2H3,(H2,22,26)/b23-19+
InChIKeyYFGDJYZUUUMIQX-FCDQGJHFSA-N
XLogP3.26
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide?
The IUPAC name of 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide (CID 58876656) is 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide.
What is the SMILES notation for 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide?
The canonical SMILES for 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide is CCN(CC)c1ccc(/N=C2\C=C(C(N)=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide?
The InChIKey is YFGDJYZUUUMIQX-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-24(4-2)15-11-9-14(10-12-15)23-19-13-18(21(22)26)20(25)17-8-6-5-7-16(17)19/h5-13H,3-4H2,1-2H3,(H2,22,26)/b23-19+.
What are the key properties of 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide?
4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)phenyl]imino-1-oxonaphthalene-2-carboxamide is sourced from PubChem (CID 58876656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).