1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea

C21H25N3O3 — CID 100575776

IUPAC1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)c1
InChIInChI=1S/C21H25N3O3/c1-12-3-8-16(13(2)11-12)23-21(27)22-9-10-24-19(25)17-14-4-5-15(7-6-14)18(17)20(24)26/h3-5,8,11,14-15,17-18H,6-7,9-10H2,1-2H3,(H2,22,23,27)/t14-,15-,17+,18+/m0/s1
InChIKeyKGASUQSTBLWEAS-CWLKWCNXSA-N
MW367.45 g/mol
LogP2.62
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea

1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea (PubChem CID 100575776) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
PubChem CID100575776
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)c1
InChIInChI=1S/C21H25N3O3/c1-12-3-8-16(13(2)11-12)23-21(27)22-9-10-24-19(25)17-14-4-5-15(7-6-14)18(17)20(24)26/h3-5,8,11,14-15,17-18H,6-7,9-10H2,1-2H3,(H2,22,23,27)/t14-,15-,17+,18+/m0/s1
InChIKeyKGASUQSTBLWEAS-CWLKWCNXSA-N
XLogP2.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.62
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'}

Analyze 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methylphenyl)urea
CID 100575593
1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 99622450
(2R)-N-(2,4-dimethylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 129450258
1-(2,6-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]urea
CID 124711328
1-(2,4-dimethylphenyl)-3-(3-oxobutyl)urea
CID 108895054
N-(2,4-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11893479
1-(2,4-dimethylphenyl)-3-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]urea
CID 121121388
N-(2,4-dimethylphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98214194
(3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
CID 129450089
1-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-phenylurea
CID 98114313
1-(2,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 5054028
1-(2,4-dimethylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3766021

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea (CID 100575776) is 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea is Cc1ccc(NC(=O)NCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea?
The InChIKey is KGASUQSTBLWEAS-CWLKWCNXSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-12-3-8-16(13(2)11-12)23-21(27)22-9-10-24-19(25)17-14-4-5-15(7-6-14)18(17)20(24)26/h3-5,8,11,14-15,17-18H,6-7,9-10H2,1-2H3,(H2,22,23,27)/t14-,15-,17+,18+/m0/s1.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea?
1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea has a molecular weight of 367.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea is sourced from PubChem (CID 100575776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).