1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea

C21H23N3O5 — CID 108889568

IUPAC1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
SMILESCOc1ccc(OCCNC(=O)NCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H23N3O5/c1-28-15-7-9-16(10-8-15)29-14-12-23-21(27)22-11-4-13-24-19(25)17-5-2-3-6-18(17)20(24)26/h2-3,5-10H,4,11-14H2,1H3,(H2,22,23,27)
InChIKeyCQGGJHYAMTVRFC-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.06
Rot. Bonds9

About 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea

1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea (PubChem CID 108889568) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
PubChem CID108889568
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
SMILESCOc1ccc(OCCNC(=O)NCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H23N3O5/c1-28-15-7-9-16(10-8-15)29-14-12-23-21(27)22-11-4-13-24-19(25)17-5-2-3-6-18(17)20(24)26/h2-3,5-10H,4,11-14H2,1H3,(H2,22,23,27)
InChIKeyCQGGJHYAMTVRFC-UHFFFAOYSA-N
XLogP2.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(4-methoxyphenoxy)ethyl]-4-methylbenzamide
CID 2222974
2-(3-Phenoxypropyl)isoindoline-1,3-dione
CID 249759
2-[2-(3-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 973136
2-[2-(4-fluorophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 2230352
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxybenzyl)propanamide
CID 757368
2-[2-(3-isopropoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1262692
4-methoxyphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 2937346
2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]benzonitrile
CID 934406
2-[2-(4-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 972604
2-[2-(4-methoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 4367024
4-(1,3-dioxo-2-isoindolyl)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 1293729
6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]hexanamide
CID 1565837

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea?
The IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea (CID 108889568) is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea?
The canonical SMILES for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea is COc1ccc(OCCNC(=O)NCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea?
The InChIKey is CQGGJHYAMTVRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-28-15-7-9-16(10-8-15)29-14-12-23-21(27)22-11-4-13-24-19(25)17-5-2-3-6-18(17)20(24)26/h2-3,5-10H,4,11-14H2,1H3,(H2,22,23,27).
What are the key properties of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea?
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea has a molecular weight of 397.43 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea is sourced from PubChem (CID 108889568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).