3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

C19H22N4O2 — CID 71557332

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCNC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIInChI=1S/C19H22N4O2/c1-12-10-23(11-21-12)16-8-7-13(9-17(16)24-3)18-14-5-4-6-15(20-2)19(14)25-22-18/h7-11,15,20H,4-6H2,1-3H3
InChIKeyOPUGGPHLEYQYGA-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.44
Rot. Bonds4

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (PubChem CID 71557332) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
PubChem CID71557332
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCNC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIInChI=1S/C19H22N4O2/c1-12-10-23(11-21-12)16-8-7-13(9-17(16)24-3)18-14-5-4-6-15(20-2)19(14)25-22-18/h7-11,15,20H,4-6H2,1-3H3
InChIKeyOPUGGPHLEYQYGA-UHFFFAOYSA-N
XLogP3.44
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (CID 71557332) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is CNC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The InChIKey is OPUGGPHLEYQYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-10-23(11-21-12)16-8-7-13(9-17(16)24-3)18-14-5-4-6-15(20-2)19(14)25-22-18/h7-11,15,20H,4-6H2,1-3H3.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine has a molecular weight of 338.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is sourced from PubChem (CID 71557332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).