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

C19H21N3O4 — CID 5308536

IUPAC1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H21N3O4/c1-26-14-5-3-2-4-13(14)21-19(25)20-8-9-22-17(23)15-11-6-7-12(10-11)16(15)18(22)24/h2-7,11-12,15-16H,8-10H2,1H3,(H2,20,21,25)
InChIKeyCPPAACPROCJKKS-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.62
Rot. Bonds5

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

1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)urea (PubChem CID 5308536) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 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-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)urea
PubChem CID5308536
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H21N3O4/c1-26-14-5-3-2-4-13(14)21-19(25)20-8-9-22-17(23)15-11-6-7-12(10-11)16(15)18(22)24/h2-7,11-12,15-16H,8-10H2,1H3,(H2,20,21,25)
InChIKeyCPPAACPROCJKKS-UHFFFAOYSA-N
XLogP1.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide
CID 9999318
4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11418453
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 44458577
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 44458662
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide
CID 44458700
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 44458787
3-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-N-(4-methoxy-phenyl)-propionamide
CID 694942
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 4827132
2-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide
CID 4879844
3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 2924837
2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 656323
N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)cyclopentanecarboxamide
CID 10449389

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-(2-methoxyphenyl)urea?
The IUPAC name of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)urea (CID 5308536) is 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)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-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)urea?
The InChIKey is CPPAACPROCJKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-14-5-3-2-4-13(14)21-19(25)20-8-9-22-17(23)15-11-6-7-12(10-11)16(15)18(22)24/h2-7,11-12,15-16H,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-(2-methoxyphenyl)urea?
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(2-methoxyphenyl)urea has a molecular weight of 355.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-methoxyphenyl)urea is sourced from PubChem (CID 5308536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).