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

C18H25N3O3 — CID 108872701

IUPAC1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CCNC(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIInChI=1S/C18H25N3O3/c1-11(2)7-8-19-18(24)20-13-5-6-14-15(9-13)17(23)21(16(14)22)10-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H2,19,20,24)
InChIKeyLWQNIYVEKSBDOA-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.11
Rot. Bonds6

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

1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108872701) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108872701
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CCNC(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIInChI=1S/C18H25N3O3/c1-11(2)7-8-19-18(24)20-13-5-6-14-15(9-13)17(23)21(16(14)22)10-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H2,19,20,24)
InChIKeyLWQNIYVEKSBDOA-UHFFFAOYSA-N
XLogP3.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.11
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-(2-cyanoethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872763
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methylbutyl)urea
CID 108873443
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea
CID 108872533
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
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-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
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-(1-phenylethyl)urea
CID 108872468
1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872755

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108872701) is 1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is CC(C)CCNC(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.
What is the InChIKey of 1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is LWQNIYVEKSBDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11(2)7-8-19-18(24)20-13-5-6-14-15(9-13)17(23)21(16(14)22)10-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H2,19,20,24).
What are the key properties of 1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 331.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108872701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).