N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine

C22H24N4O2 — CID 66679957

IUPACN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine
SMILESCOc1cc(Nc2cccc3oc(CC(C)C)nc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H24N4O2/c1-14(2)10-21-25-22-17(6-5-7-19(22)28-21)24-16-8-9-18(20(11-16)27-4)26-12-15(3)23-13-26/h5-9,11-14,24H,10H2,1-4H3
InChIKeyKLANZYRAJYUNCV-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.27
Rot. Bonds6

About N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine (PubChem CID 66679957) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine
PubChem CID66679957
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine
SMILESCOc1cc(Nc2cccc3oc(CC(C)C)nc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H24N4O2/c1-14(2)10-21-25-22-17(6-5-7-19(22)28-21)24-16-8-9-18(20(11-16)27-4)26-12-15(3)23-13-26/h5-9,11-14,24H,10H2,1-4H3
InChIKeyKLANZYRAJYUNCV-UHFFFAOYSA-N
XLogP5.27
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine?
The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine (CID 66679957) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine is COc1cc(Nc2cccc3oc(CC(C)C)nc23)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine?
The InChIKey is KLANZYRAJYUNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14(2)10-21-25-22-17(6-5-7-19(22)28-21)24-16-8-9-18(20(11-16)27-4)26-12-15(3)23-13-26/h5-9,11-14,24H,10H2,1-4H3.
What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine?
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine has a molecular weight of 376.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 66679957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).