2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

C16H19BrN2O2 — CID 45262362

IUPAC2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\oc2c(n1CC(=O)c1ccc(C)cc1)CCCC2
InChIInChI=1S/C16H18N2O2.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H/b17-16-;
InChIKeyCJJBDPFZLANDKS-XYJRJTJESA-N
MW351.24 g/mol
LogP3.21
Rot. Bonds3

About 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 45262362) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID45262362
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\oc2c(n1CC(=O)c1ccc(C)cc1)CCCC2
InChIInChI=1S/C16H18N2O2.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H/b17-16-;
InChIKeyCJJBDPFZLANDKS-XYJRJTJESA-N
XLogP3.21
TPSA58.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (CID 45262362) is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is Br.[H]/N=c1\oc2c(n1CC(=O)c1ccc(C)cc1)CCCC2.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is CJJBDPFZLANDKS-XYJRJTJESA-N. The full InChI is InChI=1S/C16H18N2O2.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H/b17-16-;.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 351.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 45262362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).