1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea

C20H22N4O3 — CID 50778382

IUPAC1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(-c2noc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C20H22N4O3/c1-4-13(2)21-20(25)22-16-9-5-14(6-10-16)18-23-19(27-24-18)15-7-11-17(26-3)12-8-15/h5-13H,4H2,1-3H3,(H2,21,22,25)
InChIKeyHCEVBUHNRWNIJV-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.33
Rot. Bonds6

About 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea

1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (PubChem CID 50778382) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
PubChem CID50778382
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(-c2noc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C20H22N4O3/c1-4-13(2)21-20(25)22-16-9-5-14(6-10-16)18-23-19(27-24-18)15-7-11-17(26-3)12-8-15/h5-13H,4H2,1-3H3,(H2,21,22,25)
InChIKeyHCEVBUHNRWNIJV-UHFFFAOYSA-N
XLogP4.33
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-butan-2-yl]-3-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888694
1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778401
1-[(2R)-butan-2-yl]-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 92888676
1-[(2R)-butan-2-yl]-3-[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888716
1-[(2S)-butan-2-yl]-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888675
1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778238
1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea
CID 130268599
N-(4-methoxyphenyl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 25237937
1-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 50778323
1-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778299
N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-phenylacetamide
CID 50747785
N-(4-methoxyphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829238

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The IUPAC name of 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (CID 50778382) is 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is CCC(C)NC(=O)Nc1ccc(-c2noc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The InChIKey is HCEVBUHNRWNIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-4-13(2)21-20(25)22-16-9-5-14(6-10-16)18-23-19(27-24-18)15-7-11-17(26-3)12-8-15/h5-13H,4H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea has a molecular weight of 366.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is sourced from PubChem (CID 50778382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).