1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea

C17H25N3O3 — CID 143358298

IUPAC1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea
SMILESCC(C)(C)C(C=O)NC(=O)NCC(=O)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)14(11-21)19-16(23)18-8-15(22)20-9-12-6-4-5-7-13(12)10-20/h4,6,11,14H,5,7-10H2,1-3H3,(H2,18,19,23)
InChIKeyXGHUFMOMFOMRKT-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.39
Rot. Bonds4

About 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea

1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea (PubChem CID 143358298) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea
PubChem CID143358298
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea
SMILESCC(C)(C)C(C=O)NC(=O)NCC(=O)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)14(11-21)19-16(23)18-8-15(22)20-9-12-6-4-5-7-13(12)10-20/h4,6,11,14H,5,7-10H2,1-3H3,(H2,18,19,23)
InChIKeyXGHUFMOMFOMRKT-UHFFFAOYSA-N
XLogP1.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 142990533
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CID 124616800
(2R)-3,3-dimethyl-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]butanoic acid
CID 103927700
N-(3,3-dimethyl-1-oxobutan-2-yl)-1-fluorocyclopropane-1-carboxamide
CID 162747705
1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 112991952
ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine
CID 177167069
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 66794354
1-(2-oxo-2-piperidin-1-ylethyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
CID 155949521
1-(2-oxo-2-piperazin-1-ylethyl)-3-propan-2-ylurea
CID 61176089
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[(1S)-2,2-dimethyl-1-phenylpropyl]amino]ethanone
CID 51965745
1-(2-tert-butylpyrimidin-5-yl)-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 127751996
2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid
CID 43823825

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea?
The IUPAC name of 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea (CID 143358298) is 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea.
What is the SMILES notation for 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea?
The canonical SMILES for 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea is CC(C)(C)C(C=O)NC(=O)NCC(=O)N1CC2=C(CCC=C2)C1.
What is the InChIKey of 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea?
The InChIKey is XGHUFMOMFOMRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)14(11-21)19-16(23)18-8-15(22)20-9-12-6-4-5-7-13(12)10-20/h4,6,11,14H,5,7-10H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea?
1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea has a molecular weight of 319.41 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea is sourced from PubChem (CID 143358298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).