butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea

C21H25N3O3 — CID 91348312

IUPACbutan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea
SMILESCCC(C)c1ccccc1.CCNC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C11H11N3O3.C10H14/c1-2-12-11(17)13-6-3-4-7-8(5-6)10(16)14-9(7)15;1-3-9(2)10-7-5-4-6-8-10/h3-5H,2H2,1H3,(H2,12,13,17)(H,14,15,16);4-9H,3H2,1-2H3
InChIKeyZRGOGYGPBYBILK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.91
Rot. Bonds4

About butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea

butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea (PubChem CID 91348312) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea.

Molecular Properties

Compound Namebutan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea
PubChem CID91348312
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namebutan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea
SMILESCCC(C)c1ccccc1.CCNC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C11H11N3O3.C10H14/c1-2-12-11(17)13-6-3-4-7-8(5-6)10(16)14-9(7)15;1-3-9(2)10-7-5-4-6-8-10/h3-5H,2H2,1H3,(H2,12,13,17)(H,14,15,16);4-9H,3H2,1-2H3
InChIKeyZRGOGYGPBYBILK-UHFFFAOYSA-N
XLogP3.91
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
CID 61192686
(2S)-2-amino-N-(1,3-dioxoisoindol-5-yl)-3-methylpentanamide
CID 61174389
1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
CID 24664343
2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 17297257
(2R)-2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 9349577
1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea
CID 10134845
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid
CID 61265736
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate
CID 59414698
N-(1,3-dioxoisoindol-5-yl)-2-ethylhexanamide
CID 19736343
3-(aminomethyl)-N-(1,3-dioxoisoindol-5-yl)pentanamide
CID 81072000
1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea
CID 48803101
phenyl N-(1,3-dioxoisoindol-5-yl)carbamate
CID 60669008

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea?
The IUPAC name of butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea (CID 91348312) is butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea.
What is the SMILES notation for butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea?
The canonical SMILES for butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea is CCC(C)c1ccccc1.CCNC(=O)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea?
The InChIKey is ZRGOGYGPBYBILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3.C10H14/c1-2-12-11(17)13-6-3-4-7-8(5-6)10(16)14-9(7)15;1-3-9(2)10-7-5-4-6-8-10/h3-5H,2H2,1H3,(H2,12,13,17)(H,14,15,16);4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea?
butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea has a molecular weight of 367.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea is sourced from PubChem (CID 91348312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).