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

C21H21N3O5 — CID 90554066

IUPAC1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
SMILESCOc1cccc(NC(=O)NCC#Cc2ccc(N3CCOC3=O)cc2)c1OC
InChIInChI=1S/C21H21N3O5/c1-27-18-7-3-6-17(19(18)28-2)23-20(25)22-12-4-5-15-8-10-16(11-9-15)24-13-14-29-21(24)26/h3,6-11H,12-14H2,1-2H3,(H2,22,23,25)
InChIKeyMSQXYXXMKDHUCT-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.83
Rot. Bonds5

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

1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea (PubChem CID 90554066) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
PubChem CID90554066
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
SMILESCOc1cccc(NC(=O)NCC#Cc2ccc(N3CCOC3=O)cc2)c1OC
InChIInChI=1S/C21H21N3O5/c1-27-18-7-3-6-17(19(18)28-2)23-20(25)22-12-4-5-15-8-10-16(11-9-15)24-13-14-29-21(24)26/h3,6-11H,12-14H2,1-2H3,(H2,22,23,25)
InChIKeyMSQXYXXMKDHUCT-UHFFFAOYSA-N
XLogP2.83
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
CID 90554067
1-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-3-phenylurea
CID 90554045
1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554302
4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553408
N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]propanamide
CID 90551244
2,6-difluoro-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide
CID 90551302
N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-3,3-diphenylpropanamide
CID 90551360
2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide
CID 90551222
5-bromo-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]furan-2-carboxamide
CID 90551368
3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554101
1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
CID 90554539
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]acetamide
CID 90551449

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea (CID 90554066) is 1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea is COc1cccc(NC(=O)NCC#Cc2ccc(N3CCOC3=O)cc2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
The InChIKey is MSQXYXXMKDHUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-27-18-7-3-6-17(19(18)28-2)23-20(25)22-12-4-5-15-8-10-16(11-9-15)24-13-14-29-21(24)26/h3,6-11H,12-14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea has a molecular weight of 395.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90554066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).