3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea

C22H27N3O3 — CID 50740552

IUPAC3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCC(c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H27N3O3/c1-3-24(4-2)22(28)23-13-17(14-8-6-5-7-9-14)25-20(26)18-15-10-11-16(12-15)19(18)21(25)27/h5-11,15-19H,3-4,12-13H2,1-2H3,(H,23,28)
InChIKeyFCFYYTNHBGQGSY-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.59
Rot. Bonds6

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

3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea (PubChem CID 50740552) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea
PubChem CID50740552
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCC(c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H27N3O3/c1-3-24(4-2)22(28)23-13-17(14-8-6-5-7-9-14)25-20(26)18-15-10-11-16(12-15)19(18)21(25)27/h5-11,15-19H,3-4,12-13H2,1-2H3,(H,23,28)
InChIKeyFCFYYTNHBGQGSY-UHFFFAOYSA-N
XLogP2.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
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

(3S)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethyl-3-phenylpropanamide
CID 98304900
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 50740537
(3R)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98146835
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide
CID 54775195
(3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide
CID 98304893
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide
CID 54774834
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide
CID 50740495
(3S)-N-benzyl-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
CID 98304908
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
CID 50740504
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
CID 54774900
(1R,2S,6S,7R)-4-[(1R)-3-oxo-1-phenyl-3-piperidin-1-ylpropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304918
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 98146818

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea?
The IUPAC name of 3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea (CID 50740552) is 3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea.
What is the SMILES notation for 3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea?
The canonical SMILES for 3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea is CCN(CC)C(=O)NCC(c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea?
The InChIKey is FCFYYTNHBGQGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-24(4-2)22(28)23-13-17(14-8-6-5-7-9-14)25-20(26)18-15-10-11-16(12-15)19(18)21(25)27/h5-11,15-19H,3-4,12-13H2,1-2H3,(H,23,28).
What are the key properties of 3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea?
3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea has a molecular weight of 381.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea is sourced from PubChem (CID 50740552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).