N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide

C21H19N3O3 — CID 5177672

IUPACN-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)Nc3ccc(C#N)cc3)c(=O)oc2c1
InChIInChI=1S/C21H19N3O3/c1-3-24(4-2)17-10-7-15-11-18(21(26)27-19(15)12-17)20(25)23-16-8-5-14(13-22)6-9-16/h5-12H,3-4H2,1-2H3,(H,23,25)
InChIKeyZMSKAEWWTUBTSH-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.76
Rot. Bonds5

About N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide

N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide (PubChem CID 5177672) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
PubChem CID5177672
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)Nc3ccc(C#N)cc3)c(=O)oc2c1
InChIInChI=1S/C21H19N3O3/c1-3-24(4-2)17-10-7-15-11-18(21(26)27-19(15)12-17)20(25)23-16-8-5-14(13-22)6-9-16/h5-12H,3-4H2,1-2H3,(H,23,25)
InChIKeyZMSKAEWWTUBTSH-UHFFFAOYSA-N
XLogP3.76
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
N-[4-(cyclopentylsulfamoyl)phenyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 1152121
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 2995098
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
7-(diethylamino)-N-(2-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1152097
7-(diethylamino)-2-hydroxyimino-N-(4-methylphenyl)chromene-3-carboxamide
CID 5134370
7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxochromene-3-carboxamide
CID 5288792
N-(4-acetylphenyl)-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 17373653
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide (CID 5177672) is N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)Nc3ccc(C#N)cc3)c(=O)oc2c1.
What is the InChIKey of N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide?
The InChIKey is ZMSKAEWWTUBTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-3-24(4-2)17-10-7-15-11-18(21(26)27-19(15)12-17)20(25)23-16-8-5-14(13-22)6-9-16/h5-12H,3-4H2,1-2H3,(H,23,25).
What are the key properties of N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide?
N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 5177672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).