1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea

C21H23N3O3 — CID 108872734

IUPAC1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCc1cccc(CNC(=O)Nc2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1
InChIInChI=1S/C21H23N3O3/c1-13(2)12-24-19(25)17-8-7-16(10-18(17)20(24)26)23-21(27)22-11-15-6-4-5-14(3)9-15/h4-10,13H,11-12H2,1-3H3,(H2,22,23,27)
InChIKeySKDBPSMUGCUFDQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.57
Rot. Bonds5

About 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea

1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108872734) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108872734
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCc1cccc(CNC(=O)Nc2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1
InChIInChI=1S/C21H23N3O3/c1-13(2)12-24-19(25)17-8-7-16(10-18(17)20(24)26)23-21(27)22-11-15-6-4-5-14(3)9-15/h4-10,13H,11-12H2,1-3H3,(H2,22,23,27)
InChIKeySKDBPSMUGCUFDQ-UHFFFAOYSA-N
XLogP3.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872736
methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
CID 108872730
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(4-methyl-2-pyridinyl)urea
CID 108872704
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
1-(2-cyanoethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872763
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108872734) is 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is Cc1cccc(CNC(=O)Nc2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is SKDBPSMUGCUFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13(2)12-24-19(25)17-8-7-16(10-18(17)20(24)26)23-21(27)22-11-15-6-4-5-14(3)9-15/h4-10,13H,11-12H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 365.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108872734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).