N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine

C23H22ClN3O — CID 10453089

IUPACN-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
SMILESCC(C)c1ccc2oc(NC(Cc3ccc(Cl)cc3)c3ccccn3)nc2c1
InChIInChI=1S/C23H22ClN3O/c1-15(2)17-8-11-22-21(14-17)27-23(28-22)26-20(19-5-3-4-12-25-19)13-16-6-9-18(24)10-7-16/h3-12,14-15,20H,13H2,1-2H3,(H,26,27)
InChIKeyROKREDFXGHIKGN-UHFFFAOYSA-N
MW391.90 g/mol
LogP6.40
Rot. Bonds6

About N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine

N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine (PubChem CID 10453089) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
PubChem CID10453089
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC NameN-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
SMILESCC(C)c1ccc2oc(NC(Cc3ccc(Cl)cc3)c3ccccn3)nc2c1
InChIInChI=1S/C23H22ClN3O/c1-15(2)17-8-11-22-21(14-17)27-23(28-22)26-20(19-5-3-4-12-25-19)13-16-6-9-18(24)10-7-16/h3-12,14-15,20H,13H2,1-2H3,(H,26,27)
InChIKeyROKREDFXGHIKGN-UHFFFAOYSA-N
XLogP6.40
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine (CID 10453089) is N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine is CC(C)c1ccc2oc(NC(Cc3ccc(Cl)cc3)c3ccccn3)nc2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The InChIKey is ROKREDFXGHIKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c1-15(2)17-8-11-22-21(14-17)27-23(28-22)26-20(19-5-3-4-12-25-19)13-16-6-9-18(24)10-7-16/h3-12,14-15,20H,13H2,1-2H3,(H,26,27).
What are the key properties of N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine has a molecular weight of 391.90 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 10453089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).