1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea

C21H21N3O4 — CID 90554067

IUPAC1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
SMILESCCOc1ccccc1NC(=O)NCC#Cc1ccc(N2CCOC2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-2-27-19-8-4-3-7-18(19)23-20(25)22-13-5-6-16-9-11-17(12-10-16)24-14-15-28-21(24)26/h3-4,7-12H,2,13-15H2,1H3,(H2,22,23,25)
InChIKeyMIOXDWFYAKBNKH-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.22
Rot. Bonds5

About 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea

1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea (PubChem CID 90554067) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
PubChem CID90554067
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
SMILESCCOc1ccccc1NC(=O)NCC#Cc1ccc(N2CCOC2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-2-27-19-8-4-3-7-18(19)23-20(25)22-13-5-6-16-9-11-17(12-10-16)24-14-15-28-21(24)26/h3-4,7-12H,2,13-15H2,1H3,(H2,22,23,25)
InChIKeyMIOXDWFYAKBNKH-UHFFFAOYSA-N
XLogP3.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
CID 90554066
1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
CID 90554539
1-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-3-phenylurea
CID 90554045
N-(2-ethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)benzenesulfonamide
CID 110372370
2-(benzimidazol-1-yl)-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]acetamide
CID 90551196
5-bromo-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]furan-2-carboxamide
CID 90551368
2-methyl-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 90551414
1-(4-fluorophenyl)-5-oxo-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90551382
1-(2-ethoxyphenyl)-3-(oxan-4-ylmethyl)urea
CID 108912943
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
1-(2-ethoxyphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69448711
1-(2-ethoxyphenyl)-3-(2-methoxyethyl)urea
CID 47032357

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea (CID 90554067) is 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea is CCOc1ccccc1NC(=O)NCC#Cc1ccc(N2CCOC2=O)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
The InChIKey is MIOXDWFYAKBNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-27-19-8-4-3-7-18(19)23-20(25)22-13-5-6-16-9-11-17(12-10-16)24-14-15-28-21(24)26/h3-4,7-12H,2,13-15H2,1H3,(H2,22,23,25).
What are the key properties of 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea has a molecular weight of 379.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90554067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).