[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium

C22H27ClN3O3+ — CID 8948610

IUPAC[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H26ClN3O3/c1-3-25(4-2)15-17-7-5-16(6-8-17)14-24-21(27)11-12-26-19-10-9-18(23)13-20(19)29-22(26)28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyJBHVDYHXCYJFMU-UHFFFAOYSA-O
MW416.93 g/mol
LogP2.38
Rot. Bonds9

About [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium

[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium (PubChem CID 8948610) has the molecular formula C22H27ClN3O3+ and a molecular weight of 416.93 g/mol. Its IUPAC name is [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium
PubChem CID8948610
Molecular FormulaC22H27ClN3O3+
Molecular Weight416.93 g/mol
Exact Mass416.17
IUPAC Name[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H26ClN3O3/c1-3-25(4-2)15-17-7-5-16(6-8-17)14-24-21(27)11-12-26-19-10-9-18(23)13-20(19)29-22(26)28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyJBHVDYHXCYJFMU-UHFFFAOYSA-O
XLogP2.38
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium with MolForge

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Related Compounds

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 17479328
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 9225411
(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
CID 9470712
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 9143727
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9273250
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 17400266
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]propanamide
CID 9154506
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9425254
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
CID 39969239
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium?
The IUPAC name of [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium (CID 8948610) is [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium.
What is the SMILES notation for [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium?
The canonical SMILES for [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium is CC[NH+](CC)Cc1ccc(CNC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1.
What is the InChIKey of [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium?
The InChIKey is JBHVDYHXCYJFMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26ClN3O3/c1-3-25(4-2)15-17-7-5-16(6-8-17)14-24-21(27)11-12-26-19-10-9-18(23)13-20(19)29-22(26)28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,27)/p+1.
What are the key properties of [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium?
[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium has a molecular weight of 416.93 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium is sourced from PubChem (CID 8948610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).