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

C21H23N3O3 — CID 108889606

IUPAC3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea
SMILESCCN(C(=O)NCCCN1C(=O)c2ccccc2C1=O)c1cccc(C)c1
InChIInChI=1S/C21H23N3O3/c1-3-23(16-9-6-8-15(2)14-16)21(27)22-12-7-13-24-19(25)17-10-4-5-11-18(17)20(24)26/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H,22,27)
InChIKeyRYXNMOLRUNCAOJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.22
Rot. Bonds6

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

3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea (PubChem CID 108889606) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea.

Molecular Properties

Compound Name3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea
PubChem CID108889606
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea
SMILESCCN(C(=O)NCCCN1C(=O)c2ccccc2C1=O)c1cccc(C)c1
InChIInChI=1S/C21H23N3O3/c1-3-23(16-9-6-8-15(2)14-16)21(27)22-12-7-13-24-19(25)17-10-4-5-11-18(17)20(24)26/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H,22,27)
InChIKeyRYXNMOLRUNCAOJ-UHFFFAOYSA-N
XLogP3.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(3-methoxypropyl)-1-(3-methylphenyl)urea
CID 108988156
1-ethyl-1-(3-methylphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108899788
4-(diethylsulfamoyl)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(3-methylphenyl)benzamide
CID 3914689
3-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-1-(3-methylphenyl)urea
CID 112974053
ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate
CID 108889674
4-chloro-N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methylphenyl)benzamide
CID 4223086
1-ethyl-3-[2-(2-fluorophenoxy)ethyl]-1-(3-methylphenyl)urea
CID 112970324
3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,1-bis(2-methoxyethyl)urea
CID 108889531
N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7422966
3-[(4-bromophenyl)methyl]-1-ethyl-1-(3-methylphenyl)urea
CID 108899566
1-cyclohexyl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylurea
CID 108889348
4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132720582

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea?
The IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea (CID 108889606) is 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea.
What is the SMILES notation for 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea?
The canonical SMILES for 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea is CCN(C(=O)NCCCN1C(=O)c2ccccc2C1=O)c1cccc(C)c1.
What is the InChIKey of 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea?
The InChIKey is RYXNMOLRUNCAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-23(16-9-6-8-15(2)14-16)21(27)22-12-7-13-24-19(25)17-10-4-5-11-18(17)20(24)26/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H,22,27).
What are the key properties of 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea?
3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea has a molecular weight of 365.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea is sourced from PubChem (CID 108889606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).