N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide

C24H17N3O3 — CID 9260427

IUPACN-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
SMILESN#CCc1ccc(NC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C24H17N3O3/c25-13-12-16-8-10-19(11-9-16)26-22(28)18-5-3-4-17(14-18)15-27-23(29)20-6-1-2-7-21(20)24(27)30/h1-11,14H,12,15H2,(H,26,28)
InChIKeySOIHUBKFMIFEHI-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.80
Rot. Bonds5

About N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide

N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide (PubChem CID 9260427) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
PubChem CID9260427
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
SMILESN#CCc1ccc(NC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C24H17N3O3/c25-13-12-16-8-10-19(11-9-16)26-22(28)18-5-3-4-17(14-18)15-27-23(29)20-6-1-2-7-21(20)24(27)30/h1-11,14H,12,15H2,(H,26,28)
InChIKeySOIHUBKFMIFEHI-UHFFFAOYSA-N
XLogP3.80
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 8762375
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60510389
N-(1-cyanocyclopentyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 86978977
N-[4-(cyanomethyl)phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9260093
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-phenylphenyl)benzamide
CID 51548115
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-ethoxyphenyl)benzamide
CID 60533789
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
N-(2,4-difluorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9164957
3-(cyanomethyl)-N-(4-methoxyphenyl)benzamide
CID 82179539
3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 82179569

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide (CID 9260427) is N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide is N#CCc1ccc(NC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
The InChIKey is SOIHUBKFMIFEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c25-13-12-16-8-10-19(11-9-16)26-22(28)18-5-3-4-17(14-18)15-27-23(29)20-6-1-2-7-21(20)24(27)30/h1-11,14H,12,15H2,(H,26,28).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide has a molecular weight of 395.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide is sourced from PubChem (CID 9260427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).