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

C20H21N3O3 — CID 108889374

IUPAC1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)NCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-14(15-8-3-2-4-9-15)22-20(26)21-12-7-13-23-18(24)16-10-5-6-11-17(16)19(23)25/h2-6,8-11,14H,7,12-13H2,1H3,(H2,21,22,26)
InChIKeyIMILJZGHVVDBRH-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.73
Rot. Bonds6

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

1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea (PubChem CID 108889374) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
PubChem CID108889374
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)NCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-14(15-8-3-2-4-9-15)22-20(26)21-12-7-13-23-18(24)16-10-5-6-11-17(16)19(23)25/h2-6,8-11,14H,7,12-13H2,1H3,(H2,21,22,26)
InChIKeyIMILJZGHVVDBRH-UHFFFAOYSA-N
XLogP2.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889393
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846
1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-[(1R)-1-phenylethyl]urea
CID 51726491
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388
1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874830
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-methoxyethyl)urea
CID 108889356
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321
1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890138
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 42896543
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 27782319

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea (CID 108889374) is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea is CC(NC(=O)NCCCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea?
The InChIKey is IMILJZGHVVDBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(15-8-3-2-4-9-15)22-20(26)21-12-7-13-23-18(24)16-10-5-6-11-17(16)19(23)25/h2-6,8-11,14H,7,12-13H2,1H3,(H2,21,22,26).
What are the key properties of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea?
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea has a molecular weight of 351.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 108889374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).