4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide

C21H21N3O4 — CID 108766226

IUPAC4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide
SMILESCC(C)C(C(=O)NCc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O4/c1-12(2)17(24-20(27)15-5-3-4-6-16(15)21(24)28)19(26)23-11-13-7-9-14(10-8-13)18(22)25/h3-10,12,17H,11H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyAQPBGLHAYZLENS-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.72
Rot. Bonds6

About 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide

4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide (PubChem CID 108766226) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide
PubChem CID108766226
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide
SMILESCC(C)C(C(=O)NCc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O4/c1-12(2)17(24-20(27)15-5-3-4-6-16(15)21(24)28)19(26)23-11-13-7-9-14(10-8-13)18(22)25/h3-10,12,17H,11H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyAQPBGLHAYZLENS-UHFFFAOYSA-N
XLogP1.72
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
2-(1,3-dioxoisoindol-2-yl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide
CID 55783917
2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677457
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 981255
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 11088857
2-(1,3-dioxoisoindol-2-yl)-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 2926881
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 8003176
N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
CID 11282109
2-(1,3-dioxoisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]-3-methylbutanamide
CID 55389843
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
CID 56524394

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide (CID 108766226) is 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide is CC(C)C(C(=O)NCc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide?
The InChIKey is AQPBGLHAYZLENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12(2)17(24-20(27)15-5-3-4-6-16(15)21(24)28)19(26)23-11-13-7-9-14(10-8-13)18(22)25/h3-10,12,17H,11H2,1-2H3,(H2,22,25)(H,23,26).
What are the key properties of 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide?
4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide has a molecular weight of 379.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide is sourced from PubChem (CID 108766226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).