N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C22H24N2O4 — CID 78710241

IUPACN-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C22H24N2O4/c1-4-24(5-2)19(25)15-10-12-17(13-11-15)23-21(27)22(3)14-16-8-6-7-9-18(16)20(26)28-22/h6-13H,4-5,14H2,1-3H3,(H,23,27)
InChIKeyOXYARHBJQQEGOO-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.28
Rot. Bonds5

About N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 78710241) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID78710241
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C22H24N2O4/c1-4-24(5-2)19(25)15-10-12-17(13-11-15)23-21(27)22(3)14-16-8-6-7-9-18(16)20(26)28-22/h6-13H,4-5,14H2,1-3H3,(H,23,27)
InChIKeyOXYARHBJQQEGOO-UHFFFAOYSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55715250
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710891
N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556934
N,N-diethyl-4-[(1-phenylcyclobutanecarbonyl)amino]benzamide
CID 27445895
N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4908139

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 78710241) is N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is OXYARHBJQQEGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-24(5-2)19(25)15-10-12-17(13-11-15)23-21(27)22(3)14-16-8-6-7-9-18(16)20(26)28-22/h6-13H,4-5,14H2,1-3H3,(H,23,27).
What are the key properties of N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 78710241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).