1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

C18H14N4O3 — CID 108874812

IUPAC1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESN#Cc1ccccc1NC(=O)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N4O3/c19-11-12-5-1-4-8-15(12)21-18(25)20-9-10-22-16(23)13-6-2-3-7-14(13)17(22)24/h1-8H,9-10H2,(H2,20,21,25)
InChIKeyXQOABJBCXJNTPP-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.98
Rot. Bonds4

About 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (PubChem CID 108874812) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
PubChem CID108874812
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESN#Cc1ccccc1NC(=O)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N4O3/c19-11-12-5-1-4-8-15(12)21-18(25)20-9-10-22-16(23)13-6-2-3-7-14(13)17(22)24/h1-8H,9-10H2,(H2,20,21,25)
InChIKeyXQOABJBCXJNTPP-UHFFFAOYSA-N
XLogP1.98
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874874
1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 48805192
1-(2,6-diethylphenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874868
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-hydroxy-5-methylphenyl)urea
CID 108874935
1-(2-cyanophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873547
methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874981
1-(2,3-dichlorophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889334
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108875100
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259078
1-(2-cyanophenyl)-3-(2-phenylphenyl)urea
CID 102229386
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 108875000

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The IUPAC name of 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (CID 108874812) is 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.
What is the SMILES notation for 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The canonical SMILES for 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is N#Cc1ccccc1NC(=O)NCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The InChIKey is XQOABJBCXJNTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c19-11-12-5-1-4-8-15(12)21-18(25)20-9-10-22-16(23)13-6-2-3-7-14(13)17(22)24/h1-8H,9-10H2,(H2,20,21,25).
What are the key properties of 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea has a molecular weight of 334.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is sourced from PubChem (CID 108874812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).