1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea

C22H21N3O3 — CID 90580295

IUPAC1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea
SMILESCCOc1ccccc1NC(=O)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C22H21N3O3/c1-2-27-21-10-4-3-9-19(21)25-22(26)24-13-5-6-15-28-18-12-11-17-8-7-14-23-20(17)16-18/h3-4,7-12,14,16H,2,13,15H2,1H3,(H2,24,25,26)
InChIKeyRLGWLHUTMYNYQK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.84
Rot. Bonds6

About 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea

1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea (PubChem CID 90580295) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea
PubChem CID90580295
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea
SMILESCCOc1ccccc1NC(=O)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C22H21N3O3/c1-2-27-21-10-4-3-9-19(21)25-22(26)24-13-5-6-15-28-18-12-11-17-8-7-14-23-20(17)16-18/h3-4,7-12,14,16H,2,13,15H2,1H3,(H2,24,25,26)
InChIKeyRLGWLHUTMYNYQK-UHFFFAOYSA-N
XLogP3.84
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)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-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
2-(4-ethoxyphenoxy)-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580148
2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580039
2-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580105
3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580076
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580096
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580234
N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
CID 90580027
4-(4-chlorophenyl)-4-oxo-N-(4-quinolin-7-yloxybut-2-ynyl)butanamide
CID 90580032
1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90579896
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580001

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea (CID 90580295) is 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea is CCOc1ccccc1NC(=O)NCC#CCOc1ccc2cccnc2c1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea?
The InChIKey is RLGWLHUTMYNYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-27-21-10-4-3-9-19(21)25-22(26)24-13-5-6-15-28-18-12-11-17-8-7-14-23-20(17)16-18/h3-4,7-12,14,16H,2,13,15H2,1H3,(H2,24,25,26).
What are the key properties of 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea?
1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea has a molecular weight of 375.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea is sourced from PubChem (CID 90580295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).