1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea

C19H20N4O3 — CID 108873203

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)NCc3cccnc3)cc2C1=O
InChIInChI=1S/C19H20N4O3/c1-19(2,3)23-16(24)14-7-6-13(9-15(14)17(23)25)22-18(26)21-11-12-5-4-8-20-10-12/h4-10H,11H2,1-3H3,(H2,21,22,26)
InChIKeyNSLCBMYPMJNLDE-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.80
Rot. Bonds3

About 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 108873203) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea
PubChem CID108873203
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)NCc3cccnc3)cc2C1=O
InChIInChI=1S/C19H20N4O3/c1-19(2,3)23-16(24)14-7-6-13(9-15(14)17(23)25)22-18(26)21-11-12-5-4-8-20-10-12/h4-10H,11H2,1-3H3,(H2,21,22,26)
InChIKeyNSLCBMYPMJNLDE-UHFFFAOYSA-N
XLogP2.80
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea
CID 108873340
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108873487
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea
CID 108873345
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108873482
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
CID 108873285
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea
CID 108873409

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea (CID 108873203) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea is CC(C)(C)N1C(=O)c2ccc(NC(=O)NCc3cccnc3)cc2C1=O.
What is the InChIKey of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is NSLCBMYPMJNLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-19(2,3)23-16(24)14-7-6-13(9-15(14)17(23)25)22-18(26)21-11-12-5-4-8-20-10-12/h4-10H,11H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 352.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 108873203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).