4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine

C21H19N3O2 — CID 139409533

IUPAC4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
SMILESCc1cccc(C)c1COc1cccc2onc(Nc3cccnc3)c12
InChIInChI=1S/C21H19N3O2/c1-14-6-3-7-15(2)17(14)13-25-18-9-4-10-19-20(18)21(24-26-19)23-16-8-5-11-22-12-16/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyHVKSHQKIMORUMD-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.16
Rot. Bonds5

About 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine

4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine (PubChem CID 139409533) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
PubChem CID139409533
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
SMILESCc1cccc(C)c1COc1cccc2onc(Nc3cccnc3)c12
InChIInChI=1S/C21H19N3O2/c1-14-6-3-7-15(2)17(14)13-25-18-9-4-10-19-20(18)21(24-26-19)23-16-8-5-11-22-12-16/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyHVKSHQKIMORUMD-UHFFFAOYSA-N
XLogP5.16
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Sms2-IN-2
CID 134813905
2-(5-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrazin-2-yl)acetic acid
CID 11503359
2-(6-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyridin-3-yl)acetic acid
CID 11619338
4-[5-[5-[(3-Ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118491903
4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409534
3-[[3-(Pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile
CID 139409538
4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409539
4-phenylmethoxy-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409543
4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409585
4-[(2-fluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409691
4-[(2-chlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409692
4-[(3-chlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409693

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
The IUPAC name of 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine (CID 139409533) is 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine is Cc1cccc(C)c1COc1cccc2onc(Nc3cccnc3)c12.
What is the InChIKey of 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
The InChIKey is HVKSHQKIMORUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14-6-3-7-15(2)17(14)13-25-18-9-4-10-19-20(18)21(24-26-19)23-16-8-5-11-22-12-16/h3-12H,13H2,1-2H3,(H,23,24).
What are the key properties of 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine has a molecular weight of 345.40 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 139409533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).