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N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine

C22H22N4O2 — CID 50754617

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine
SMILESCOc1ccc(C(C)Nc2nc3ccc(C)cc3cc2-c2noc(C)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-13-5-10-20-17(11-13)12-19(22-24-15(3)28-26-22)21(25-20)23-14(2)16-6-8-18(27-4)9-7-16/h5-12,14H,1-4H3,(H,23,25)
InChIKeyHPCBHOCUTBVHAF-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.08
Rot. Bonds5

About N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine

N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine (PubChem CID 50754617) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine
PubChem CID50754617
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine
SMILESCOc1ccc(C(C)Nc2nc3ccc(C)cc3cc2-c2noc(C)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-13-5-10-20-17(11-13)12-19(22-24-15(3)28-26-22)21(25-20)23-14(2)16-6-8-18(27-4)9-7-16/h5-12,14H,1-4H3,(H,23,25)
InChIKeyHPCBHOCUTBVHAF-UHFFFAOYSA-N
XLogP5.08
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine (CID 50754617) is N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine is COc1ccc(C(C)Nc2nc3ccc(C)cc3cc2-c2noc(C)n2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine?
The InChIKey is HPCBHOCUTBVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-13-5-10-20-17(11-13)12-19(22-24-15(3)28-26-22)21(25-20)23-14(2)16-6-8-18(27-4)9-7-16/h5-12,14H,1-4H3,(H,23,25).
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine?
N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine has a molecular weight of 374.44 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine is sourced from PubChem (CID 50754617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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