N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide

C22H25NO3 — CID 56501843

IUPACN-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
SMILESCc1ccc(C)c(N(C(=O)C2(C)Cc3ccccc3C(=O)O2)C(C)C)c1
InChIInChI=1S/C22H25NO3/c1-14(2)23(19-12-15(3)10-11-16(19)4)21(25)22(5)13-17-8-6-7-9-18(17)20(24)26-22/h6-12,14H,13H2,1-5H3
InChIKeyBAJNSBXVRCQESW-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.22
Rot. Bonds3

About N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide

N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide (PubChem CID 56501843) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
PubChem CID56501843
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC NameN-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
SMILESCc1ccc(C)c(N(C(=O)C2(C)Cc3ccccc3C(=O)O2)C(C)C)c1
InChIInChI=1S/C22H25NO3/c1-14(2)23(19-12-15(3)10-11-16(19)4)21(25)22(5)13-17-8-6-7-9-18(17)20(24)26-22/h6-12,14H,13H2,1-5H3
InChIKeyBAJNSBXVRCQESW-UHFFFAOYSA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867
N,3-dimethyl-1-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4H-isochromene-3-carboxamide
CID 43024604
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 55358548
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55593136
N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 78858475
3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
CID 175365018
(3R)-N-[(3-chlorophenyl)methyl]-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 95273884
(2R)-N-(2,5-dimethylphenyl)-N-propan-2-yloxetane-2-carboxamide
CID 97247029
(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
CID 25436163
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide (CID 56501843) is N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide is Cc1ccc(C)c(N(C(=O)C2(C)Cc3ccccc3C(=O)O2)C(C)C)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide?
The InChIKey is BAJNSBXVRCQESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14(2)23(19-12-15(3)10-11-16(19)4)21(25)22(5)13-17-8-6-7-9-18(17)20(24)26-22/h6-12,14H,13H2,1-5H3.
What are the key properties of N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide?
N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide is sourced from PubChem (CID 56501843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).