1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea

C19H21N3O3 — CID 5307564

IUPAC1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C19H21N3O3/c1-11-2-6-14(7-3-11)21-19(25)20-8-9-22-17(23)15-12-4-5-13(10-12)16(15)18(22)24/h2-7,12-13,15-16H,8-10H2,1H3,(H2,20,21,25)
InChIKeyNWQIEGJKQLJRSK-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.92
Rot. Bonds4

About 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea

1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea (PubChem CID 5307564) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea
PubChem CID5307564
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C19H21N3O3/c1-11-2-6-14(7-3-11)21-19(25)20-8-9-22-17(23)15-12-4-5-13(10-12)16(15)18(22)24/h2-7,12-13,15-16H,8-10H2,1H3,(H2,20,21,25)
InChIKeyNWQIEGJKQLJRSK-UHFFFAOYSA-N
XLogP1.92
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-ethylphenyl)propanamide
CID 3776698
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2708827
2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-4-methyl-N-phenylpentanamide
CID 2967437
N-ethyl-2-[3-(3-methylbutyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 4212204
1-(4-Ethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 3469354
2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 653789
4-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N,N-diethylbenzamide
CID 50910
Pyrrolidine-1,2-dicarboxylic acid 2-[(2-cyclohex-1-enyl-ethyl)-amide] 1-p-tolylamide
CID 644827
N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-N'-phenylurea
CID 1259714
6-(5-methyl-2-oxoimidazolidin-4-yl)-N-(4-methylphenyl)hexanamide
CID 2972189
N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 3237832
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-[1-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)ethyl]urea
CID 3238938

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea (CID 5307564) is 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea?
The InChIKey is NWQIEGJKQLJRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-11-2-6-14(7-3-11)21-19(25)20-8-9-22-17(23)15-12-4-5-13(10-12)16(15)18(22)24/h2-7,12-13,15-16H,8-10H2,1H3,(H2,20,21,25).
What are the key properties of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea?
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea has a molecular weight of 339.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 5307564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).