3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea

C17H24ClN3O3 — CID 56688549

IUPAC3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(CN2OCC(C)(C)C2=O)c(Cl)c1
InChIInChI=1S/C17H24ClN3O3/c1-5-20(6-2)16(23)19-13-8-7-12(14(18)9-13)10-21-15(22)17(3,4)11-24-21/h7-9H,5-6,10-11H2,1-4H3,(H,19,23)
InChIKeyKXFIGUZYOMWKLX-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.51
Rot. Bonds5

About 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea

3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea (PubChem CID 56688549) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea
PubChem CID56688549
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(CN2OCC(C)(C)C2=O)c(Cl)c1
InChIInChI=1S/C17H24ClN3O3/c1-5-20(6-2)16(23)19-13-8-7-12(14(18)9-13)10-21-15(22)17(3,4)11-24-21/h7-9H,5-6,10-11H2,1-4H3,(H,19,23)
InChIKeyKXFIGUZYOMWKLX-UHFFFAOYSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea?
The IUPAC name of 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea (CID 56688549) is 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(CN2OCC(C)(C)C2=O)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea?
The InChIKey is KXFIGUZYOMWKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-5-20(6-2)16(23)19-13-8-7-12(14(18)9-13)10-21-15(22)17(3,4)11-24-21/h7-9H,5-6,10-11H2,1-4H3,(H,19,23).
What are the key properties of 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea?
3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea has a molecular weight of 353.85 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-1,1-diethylurea is sourced from PubChem (CID 56688549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).