3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea

C20H28N4O3 — CID 108873206

IUPAC3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)24-17(25)15-7-6-13(12-16(15)18(24)26)21-19(27)23(5)14-8-10-22(4)11-9-14/h6-7,12,14H,8-11H2,1-5H3,(H,21,27)
InChIKeyVYKRDHFSNSZTIY-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.64
Rot. Bonds2

About 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 108873206) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID108873206
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)24-17(25)15-7-6-13(12-16(15)18(24)26)21-19(27)23(5)14-8-10-22(4)11-9-14/h6-7,12,14H,8-11H2,1-5H3,(H,21,27)
InChIKeyVYKRDHFSNSZTIY-UHFFFAOYSA-N
XLogP2.64
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.64
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

N-[3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide
CID 108884073
3-[4-(dimethylamino)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108894718
3-(3-hydroxyphenyl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108895704
N-(2-aminoethyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
CID 108873405
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
CID 108873346
1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea
CID 108873183
4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2-morpholin-4-ylethyl)urea
CID 108873272
ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate
CID 108873457
1-cyclopropyl-3-[3-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylphenyl]-1-methylurea
CID 47053336
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 108873240

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 108873206) is 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(C)C(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1.
What is the InChIKey of 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is VYKRDHFSNSZTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(2,3)24-17(25)15-7-6-13(12-16(15)18(24)26)21-19(27)23(5)14-8-10-22(4)11-9-14/h6-7,12,14H,8-11H2,1-5H3,(H,21,27).
What are the key properties of 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 372.47 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 108873206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).