N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

C21H22N4O4 — CID 55520752

IUPACN-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCNC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-13-5-10-16-17(12-13)20(28)25(19(16)27)11-3-4-18(26)23-14-6-8-15(9-7-14)24-21(29)22-2/h5-10,12H,3-4,11H2,1-2H3,(H,23,26)(H2,22,24,29)
InChIKeyYWISDYPLSHRWHE-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.76
Rot. Bonds6

About N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 55520752) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID55520752
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCNC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-13-5-10-16-17(12-13)20(28)25(19(16)27)11-3-4-18(26)23-14-6-8-15(9-7-14)24-21(29)22-2/h5-10,12H,3-4,11H2,1-2H3,(H,23,26)(H2,22,24,29)
InChIKeyYWISDYPLSHRWHE-UHFFFAOYSA-N
XLogP2.76
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27167782
N-[4-(dimethylsulfamoyl)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 30436881
N-(3,4-dimethoxyphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27537877
N-(3-fluorophenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 29371362
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide
CID 46473246
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-pyridin-2-ylbutanamide
CID 51266037
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 55797969
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55855859
4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoylamino]-N-propylbenzamide
CID 55894451
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
4-(1,3-dioxoisoindol-2-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 1119719

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (CID 55520752) is N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is CNC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1.
What is the InChIKey of N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is YWISDYPLSHRWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-5-10-16-17(12-13)20(28)25(19(16)27)11-3-4-18(26)23-14-6-8-15(9-7-14)24-21(29)22-2/h5-10,12H,3-4,11H2,1-2H3,(H,23,26)(H2,22,24,29).
What are the key properties of N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 394.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 55520752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).