3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one

C20H24N2O3 — CID 45268996

IUPAC3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(CN(C)C(C)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C20H24N2O3/c1-15(21(2)14-16-8-10-17(24-3)11-9-16)12-13-22-18-6-4-5-7-19(18)25-20(22)23/h4-11,15H,12-14H2,1-3H3
InChIKeyATYZMFRJGSXKIW-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.51
Rot. Bonds7

About 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one

3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one (PubChem CID 45268996) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one
PubChem CID45268996
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(CN(C)C(C)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C20H24N2O3/c1-15(21(2)14-16-8-10-17(24-3)11-9-16)12-13-22-18-6-4-5-7-19(18)25-20(22)23/h4-11,15H,12-14H2,1-3H3
InChIKeyATYZMFRJGSXKIW-UHFFFAOYSA-N
XLogP3.51
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
2-Methoxyfentanyl
CID 12741853
3-[1-(4-Ethoxy-1-methylcyclohexyl)piperidin-4-yl]-6-fluoro-5-methyl-1,3-benzoxazol-2-one
CID 42598358
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
(5-Methyl-2-oxo-benzooxazol-3-yl)-acetic acid ethyl ester
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
2-Benzoxazolinone, 3-allyl-
CID 25999
2(3H)-Benzoxazolone, 3-ethyl-
CID 35453
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one (CID 45268996) is 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one is COc1ccc(CN(C)C(C)CCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one?
The InChIKey is ATYZMFRJGSXKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-15(21(2)14-16-8-10-17(24-3)11-9-16)12-13-22-18-6-4-5-7-19(18)25-20(22)23/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one?
3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one has a molecular weight of 340.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxyphenyl)methyl-methylamino]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 45268996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).