1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea

C19H18IN3O3 — CID 108889428

IUPAC1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea
SMILESCc1cc(I)ccc1NC(=O)NCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18IN3O3/c1-12-11-13(20)7-8-16(12)22-19(26)21-9-4-10-23-17(24)14-5-2-3-6-15(14)18(23)25/h2-3,5-8,11H,4,9-10H2,1H3,(H2,21,22,26)
InChIKeyXKBCBZAMSJOWON-UHFFFAOYSA-N
MW463.28 g/mol
LogP3.41
Rot. Bonds5

About 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea

1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea (PubChem CID 108889428) has the molecular formula C19H18IN3O3 and a molecular weight of 463.28 g/mol. Its IUPAC name is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea
PubChem CID108889428
Molecular FormulaC19H18IN3O3
Molecular Weight463.28 g/mol
Exact Mass463.04
IUPAC Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea
SMILESCc1cc(I)ccc1NC(=O)NCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18IN3O3/c1-12-11-13(20)7-8-16(12)22-19(26)21-9-4-10-23-17(24)14-5-2-3-6-15(14)18(23)25/h2-3,5-8,11H,4,9-10H2,1H3,(H2,21,22,26)
InChIKeyXKBCBZAMSJOWON-UHFFFAOYSA-N
XLogP3.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-(4-iodo-2-methylphenyl)urea
CID 119026718
1-(3-chloro-2-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889330
1-(2,3-dichlorophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889334
1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889613
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-(4-iodo-2-methylphenyl)-3-(2-phenylethyl)urea
CID 47186088
1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea
CID 108900513
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
CID 108889921
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-hydroxy-5-methylphenyl)urea
CID 108874935
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-methoxyethyl)urea
CID 108889356
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411
methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
CID 108889777

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea?
The IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea (CID 108889428) is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea.
What is the SMILES notation for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea?
The canonical SMILES for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea is Cc1cc(I)ccc1NC(=O)NCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea?
The InChIKey is XKBCBZAMSJOWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O3/c1-12-11-13(20)7-8-16(12)22-19(26)21-9-4-10-23-17(24)14-5-2-3-6-15(14)18(23)25/h2-3,5-8,11H,4,9-10H2,1H3,(H2,21,22,26).
What are the key properties of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea?
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea has a molecular weight of 463.28 g/mol, XLogP of 3.41, 5 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-(4-iodo-2-methylphenyl)urea is sourced from PubChem (CID 108889428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).