3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one

C19H22N2O3 — CID 46573434

IUPAC3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(OCCN(C)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C19H22N2O3/c1-15-7-9-16(10-8-15)23-14-13-20(2)11-12-21-17-5-3-4-6-18(17)24-19(21)22/h3-10H,11-14H2,1-2H3
InChIKeyBENHEYFFSOEVFY-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.91
Rot. Bonds7

About 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one

3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one (PubChem CID 46573434) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
PubChem CID46573434
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(OCCN(C)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C19H22N2O3/c1-15-7-9-16(10-8-15)23-14-13-20(2)11-12-21-17-5-3-4-6-18(17)24-19(21)22/h3-10H,11-14H2,1-2H3
InChIKeyBENHEYFFSOEVFY-UHFFFAOYSA-N
XLogP2.91
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 17467843
3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536
1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802300
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate
CID 10295973
3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid
CID 10179028
3-[2-[4-(tetrazol-1-yl)phenoxy]ethyl]-1,3-benzoxazol-2-one
CID 46484033
2-(4-methoxyphenoxy)ethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
CID 9451155
2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 17313268
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate
CID 19418949
2-[2-[methyl(2-phenoxyethyl)amino]ethyl]isoindole-1,3-dione
CID 18087450

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one (CID 46573434) is 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one is Cc1ccc(OCCN(C)CCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is BENHEYFFSOEVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-15-7-9-16(10-8-15)23-14-13-20(2)11-12-21-17-5-3-4-6-18(17)24-19(21)22/h3-10H,11-14H2,1-2H3.
What are the key properties of 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one?
3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 326.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 46573434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).