1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone

C16H18N2O2 — CID 139770929

IUPAC1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone
SMILESCNc1onc2c1CCC(c1ccc(C(C)=O)cc1)C2
InChIInChI=1S/C16H18N2O2/c1-10(19)11-3-5-12(6-4-11)13-7-8-14-15(9-13)18-20-16(14)17-2/h3-6,13,17H,7-9H2,1-2H3
InChIKeyWRUPBSYRNMBNRW-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.19
Rot. Bonds3

About 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone

1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone (PubChem CID 139770929) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone
PubChem CID139770929
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone
SMILESCNc1onc2c1CCC(c1ccc(C(C)=O)cc1)C2
InChIInChI=1S/C16H18N2O2/c1-10(19)11-3-5-12(6-4-11)13-7-8-14-15(9-13)18-20-16(14)17-2/h3-6,13,17H,7-9H2,1-2H3
InChIKeyWRUPBSYRNMBNRW-UHFFFAOYSA-N
XLogP3.19
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone (CID 139770929) is 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone is CNc1onc2c1CCC(c1ccc(C(C)=O)cc1)C2.
What is the InChIKey of 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone?
The InChIKey is WRUPBSYRNMBNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10(19)11-3-5-12(6-4-11)13-7-8-14-15(9-13)18-20-16(14)17-2/h3-6,13,17H,7-9H2,1-2H3.
What are the key properties of 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone?
1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone has a molecular weight of 270.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone is sourced from PubChem (CID 139770929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).