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

C21H18N4O4 — CID 108923539

IUPACN-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESN#CCC(=O)NCc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N4O4/c22-11-9-18(26)23-13-14-5-1-4-8-17(14)24-19(27)10-12-25-20(28)15-6-2-3-7-16(15)21(25)29/h1-8H,9-10,12-13H2,(H,23,26)(H,24,27)
InChIKeyBYDNJRYHKXSLPJ-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.84
Rot. Bonds7

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

N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 108923539) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID108923539
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC NameN-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESN#CCC(=O)NCc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N4O4/c22-11-9-18(26)23-13-14-5-1-4-8-17(14)24-19(27)10-12-25-20(28)15-6-2-3-7-16(15)21(25)29/h1-8H,9-10,12-13H2,(H,23,26)(H,24,27)
InChIKeyBYDNJRYHKXSLPJ-UHFFFAOYSA-N
XLogP1.84
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.84
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

N-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923717
tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920858
N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108922697
4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide
CID 108934170
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 108923757
2-chloro-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923501
3-(1,3-dioxoisoindol-2-yl)-N-[(1-methyl-2-oxo-3-pyridinyl)methyl]propanamide
CID 110730354
2-cyano-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]acetamide
CID 108923450
N-(4-cyanophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 973423
3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208
N-(3-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 9146166
1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874812

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 108923539) is N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is N#CCC(=O)NCc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is BYDNJRYHKXSLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c22-11-9-18(26)23-13-14-5-1-4-8-17(14)24-19(27)10-12-25-20(28)15-6-2-3-7-16(15)21(25)29/h1-8H,9-10,12-13H2,(H,23,26)(H,24,27).
What are the key properties of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 390.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 108923539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).