6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one

C16H22N2O3 — CID 63013467

IUPAC6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(N)C3CCCOC3)ccc21
InChIInChI=1S/C16H22N2O3/c1-2-7-18-13-6-5-11(9-14(13)21-16(18)19)15(17)12-4-3-8-20-10-12/h5-6,9,12,15H,2-4,7-8,10,17H2,1H3
InChIKeyQOBWMMBQXKZWIS-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.43
Rot. Bonds4

About 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one

6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one (PubChem CID 63013467) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
PubChem CID63013467
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(N)C3CCCOC3)ccc21
InChIInChI=1S/C16H22N2O3/c1-2-7-18-13-6-5-11(9-14(13)21-16(18)19)15(17)12-4-3-8-20-10-12/h5-6,9,12,15H,2-4,7-8,10,17H2,1H3
InChIKeyQOBWMMBQXKZWIS-UHFFFAOYSA-N
XLogP2.43
TPSA70.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63444405
6-[amino-(5-methyloxolan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 81331275
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62805478
6-[2-cyclopropyl-1-(methylamino)ethyl]-3-propyl-1,3-benzoxazol-2-one
CID 62298654
6-(2-cyclopentyl-1-hydroxyethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299898
6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one
CID 65157944
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300045
6-(4-amino-1-hydroxybutyl)-3-propyl-1,3-benzoxazol-2-one
CID 82341307
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894
6-[amino(morpholin-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116941185

Frequently Asked Questions

What is the IUPAC name of 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one (CID 63013467) is 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(N)C3CCCOC3)ccc21.
What is the InChIKey of 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is QOBWMMBQXKZWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-7-18-13-6-5-11(9-14(13)21-16(18)19)15(17)12-4-3-8-20-10-12/h5-6,9,12,15H,2-4,7-8,10,17H2,1H3.
What are the key properties of 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one?
6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 290.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 63013467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).