1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea

C25H28N4O4 — CID 70872252

IUPAC1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)ccc1C
InChIInChI=1S/C25H28N4O4/c1-17-3-5-19(14-22(17)28-24(31)27-9-12-32-2)23(30)29-10-7-25(8-11-29)21-6-4-18(15-26)13-20(21)16-33-25/h3-6,13-14H,7-12,16H2,1-2H3,(H2,27,28,31)
InChIKeyHSTNSQYNNOFNMX-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.30
Rot. Bonds5

About 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea

1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea (PubChem CID 70872252) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea
PubChem CID70872252
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)ccc1C
InChIInChI=1S/C25H28N4O4/c1-17-3-5-19(14-22(17)28-24(31)27-9-12-32-2)23(30)29-10-7-25(8-11-29)21-6-4-18(15-26)13-20(21)16-33-25/h3-6,13-14H,7-12,16H2,1-2H3,(H2,27,28,31)
InChIKeyHSTNSQYNNOFNMX-UHFFFAOYSA-N
XLogP3.30
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)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

2-(Methylamino)-4-(2-{4-[2-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)benzonitrile
CID 56970863
US9290457, Example 3.14
CID 124081384
US9290457, Example 3.15
CID 124081385
US9290457, Example 3.47
CID 124081415
1,3-Dimethyl 5-({2-[2-(morpholin-4-YL)ethyl]-3-oxo-2,3-dihydro-1H-isoindol-1-YL}amino)benzene-1,3-dicarboxylate
CID 5307810
1-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-3-[(3R)-oxolan-3-yl]urea
CID 68288405
1-[5-[4-(4-Cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethylphenyl]-3-(oxolan-3-yl)urea
CID 68288733
1-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-4-ethyl-2-methylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 68288875
1-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 68288954
1-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]-3-[(3R)-oxolan-3-yl]urea
CID 68289192
1-[5-[4-(4-Cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]-3-(oxolan-3-yl)urea
CID 68289193
1-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 68289220

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea (CID 70872252) is 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)ccc1C.
What is the InChIKey of 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea?
The InChIKey is HSTNSQYNNOFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-17-3-5-19(14-22(17)28-24(31)27-9-12-32-2)23(30)29-10-7-25(8-11-29)21-6-4-18(15-26)13-20(21)16-33-25/h3-6,13-14H,7-12,16H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea?
1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea has a molecular weight of 448.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 70872252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).