N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

C20H16N4O4 — CID 108922697

IUPACN-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESN#CCC(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H16N4O4/c21-10-8-17(25)22-13-4-3-5-14(12-13)23-18(26)9-11-24-19(27)15-6-1-2-7-16(15)20(24)28/h1-7,12H,8-9,11H2,(H,22,25)(H,23,26)
InChIKeyDZODRECMMNELQJ-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.16
Rot. Bonds6

About N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 108922697) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID108922697
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC NameN-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESN#CCC(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H16N4O4/c21-10-8-17(25)22-13-4-3-5-14(12-13)23-18(26)9-11-24-19(27)15-6-1-2-7-16(15)20(24)28/h1-7,12H,8-9,11H2,(H,22,25)(H,23,26)
InChIKeyDZODRECMMNELQJ-UHFFFAOYSA-N
XLogP2.16
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
N-(4-cyanophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 973423
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108923539
N-(4-anilinophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1301535
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 2548735
N-(3-amino-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 28867506
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
CID 108924041
N-(3-acetamidophenyl)-3-(4-fluoro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202807
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165
N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 3373334

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 108922697) is N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is N#CCC(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is DZODRECMMNELQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c21-10-8-17(25)22-13-4-3-5-14(12-13)23-18(26)9-11-24-19(27)15-6-1-2-7-16(15)20(24)28/h1-7,12H,8-9,11H2,(H,22,25)(H,23,26).
What are the key properties of N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 376.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 108922697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).