1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea

C22H26N4O3 — CID 108872612

IUPAC1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea
SMILESCCN(CCc1ccncc1)C(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIInChI=1S/C22H26N4O3/c1-4-25(12-9-16-7-10-23-11-8-16)22(29)24-17-5-6-18-19(13-17)21(28)26(20(18)27)14-15(2)3/h5-8,10-11,13,15H,4,9,12,14H2,1-3H3,(H,24,29)
InChIKeyRDIIMPALRDODEO-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.43
Rot. Bonds7

About 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea

1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea (PubChem CID 108872612) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea
PubChem CID108872612
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea
SMILESCCN(CCc1ccncc1)C(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIInChI=1S/C22H26N4O3/c1-4-25(12-9-16-7-10-23-11-8-16)22(29)24-17-5-6-18-19(13-17)21(28)26(20(18)27)14-15(2)3/h5-8,10-11,13,15H,4,9,12,14H2,1-3H3,(H,24,29)
InChIKeyRDIIMPALRDODEO-UHFFFAOYSA-N
XLogP3.43
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872480
1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872665
3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
CID 108869272
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(4-methyl-2-pyridinyl)urea
CID 108872704
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872755
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
1-ethyl-3-(2-fluorophenyl)-1-(2-pyridin-4-ylethyl)urea
CID 108866844
2-fluoro-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 2232250
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea?
The IUPAC name of 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea (CID 108872612) is 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea?
The canonical SMILES for 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea is CCN(CCc1ccncc1)C(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.
What is the InChIKey of 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea?
The InChIKey is RDIIMPALRDODEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-25(12-9-16-7-10-23-11-8-16)22(29)24-17-5-6-18-19(13-17)21(28)26(20(18)27)14-15(2)3/h5-8,10-11,13,15H,4,9,12,14H2,1-3H3,(H,24,29).
What are the key properties of 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea?
1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea has a molecular weight of 394.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea is sourced from PubChem (CID 108872612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).