1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea

C21H24N4O2 — CID 56519577

IUPAC1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCc1ccccc1CCNC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1
InChIInChI=1S/C21H24N4O2/c1-14(2)19-24-20(27-25-19)17-8-10-18(11-9-17)23-21(26)22-13-12-16-7-5-4-6-15(16)3/h4-11,14H,12-13H2,1-3H3,(H2,22,23,26)
InChIKeyKXKHHAISZOHPJU-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.53
Rot. Bonds6

About 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea

1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (PubChem CID 56519577) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
PubChem CID56519577
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCc1ccccc1CCNC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1
InChIInChI=1S/C21H24N4O2/c1-14(2)19-24-20(27-25-19)17-8-10-18(11-9-17)23-21(26)22-13-12-16-7-5-4-6-15(16)3/h4-11,14H,12-13H2,1-3H3,(H2,22,23,26)
InChIKeyKXKHHAISZOHPJU-UHFFFAOYSA-N
XLogP4.53
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The IUPAC name of 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (CID 56519577) is 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is Cc1ccccc1CCNC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1.
What is the InChIKey of 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The InChIKey is KXKHHAISZOHPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14(2)19-24-20(27-25-19)17-8-10-18(11-9-17)23-21(26)22-13-12-16-7-5-4-6-15(16)3/h4-11,14H,12-13H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea has a molecular weight of 364.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is sourced from PubChem (CID 56519577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).