N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide

C23H25N3O4 — CID 55794894

IUPACN-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H25N3O4/c1-4-14(2)25-21(28)17-9-7-8-16(12-17)13-24-20(27)15(3)26-22(29)18-10-5-6-11-19(18)23(26)30/h5-12,14-15H,4,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyILSMIJAEWUBOJT-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.52
Rot. Bonds7

About N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide

N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide (PubChem CID 55794894) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide
PubChem CID55794894
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H25N3O4/c1-4-14(2)25-21(28)17-9-7-8-16(12-17)13-24-20(27)15(3)26-22(29)18-10-5-6-11-19(18)23(26)30/h5-12,14-15H,4,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyILSMIJAEWUBOJT-UHFFFAOYSA-N
XLogP2.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.52
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

N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
(2R)-N-[(3-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2457939
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719774
3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287338
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 86996216
N-butan-2-yl-3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]benzamide
CID 55749397
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide (CID 55794894) is N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide is CCC(C)NC(=O)c1cccc(CNC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide?
The InChIKey is ILSMIJAEWUBOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-4-14(2)25-21(28)17-9-7-8-16(12-17)13-24-20(27)15(3)26-22(29)18-10-5-6-11-19(18)23(26)30/h5-12,14-15H,4,13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide?
N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide is sourced from PubChem (CID 55794894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).