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

C22H24N2O4 — CID 134039899

IUPAC3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C22H24N2O4/c1-14(2)12-19(25)23-16-8-10-17(11-9-16)24-21(27)22(3)13-15-6-4-5-7-18(15)20(26)28-22/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyMZNZAUJZGZOUAE-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.78
Rot. Bonds5

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

3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 134039899) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
PubChem CID134039899
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C22H24N2O4/c1-14(2)12-19(25)23-16-8-10-17(11-9-16)24-21(27)22(3)13-15-6-4-5-7-18(15)20(26)28-22/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyMZNZAUJZGZOUAE-UHFFFAOYSA-N
XLogP3.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
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N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78710241
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
3-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134044672
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide (CID 134039899) is 3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide is CC(C)CC(=O)Nc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of 3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is MZNZAUJZGZOUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(2)12-19(25)23-16-8-10-17(11-9-16)24-21(27)22(3)13-15-6-4-5-7-18(15)20(26)28-22/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of 3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide?
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 134039899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).