methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate

C22H23N3O5 — CID 108872730

IUPACmethyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Nc2ccc3c(c2)C(=O)N(CC(C)C)C3=O)cc1
InChIInChI=1S/C22H23N3O5/c1-13(2)12-25-19(26)17-9-8-16(10-18(17)20(25)27)24-22(29)23-11-14-4-6-15(7-5-14)21(28)30-3/h4-10,13H,11-12H2,1-3H3,(H2,23,24,29)
InChIKeyFVGJTXFSSSOJMP-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.05
Rot. Bonds6

About methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate

methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate (PubChem CID 108872730) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
PubChem CID108872730
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namemethyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Nc2ccc3c(c2)C(=O)N(CC(C)C)C3=O)cc1
InChIInChI=1S/C22H23N3O5/c1-13(2)12-25-19(26)17-9-8-16(10-18(17)20(25)27)24-22(29)23-11-14-4-6-15(7-5-14)21(28)30-3/h4-10,13H,11-12H2,1-3H3,(H2,23,24,29)
InChIKeyFVGJTXFSSSOJMP-UHFFFAOYSA-N
XLogP3.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate with MolForge

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Related Compounds

1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872736
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
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-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate (CID 108872730) is methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)Nc2ccc3c(c2)C(=O)N(CC(C)C)C3=O)cc1.
What is the InChIKey of methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate?
The InChIKey is FVGJTXFSSSOJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13(2)12-25-19(26)17-9-8-16(10-18(17)20(25)27)24-22(29)23-11-14-4-6-15(7-5-14)21(28)30-3/h4-10,13H,11-12H2,1-3H3,(H2,23,24,29).
What are the key properties of methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate?
methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate is sourced from PubChem (CID 108872730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).