1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea

C21H24N4O3 — CID 71800485

IUPAC1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
SMILESCCCCOc1ccc(NC(=O)Nc2ccccc2Cc2nc(C)no2)cc1
InChIInChI=1S/C21H24N4O3/c1-3-4-13-27-18-11-9-17(10-12-18)23-21(26)24-19-8-6-5-7-16(19)14-20-22-15(2)25-28-20/h5-12H,3-4,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyQGPBFTPHCJUJIT-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.79
Rot. Bonds8

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

1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (PubChem CID 71800485) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
PubChem CID71800485
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
SMILESCCCCOc1ccc(NC(=O)Nc2ccccc2Cc2nc(C)no2)cc1
InChIInChI=1S/C21H24N4O3/c1-3-4-13-27-18-11-9-17(10-12-18)23-21(26)24-19-8-6-5-7-16(19)14-20-22-15(2)25-28-20/h5-12H,3-4,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyQGPBFTPHCJUJIT-UHFFFAOYSA-N
XLogP4.79
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90562023
1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(4-methylphenyl)urea
CID 90562124
N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]pentanamide
CID 90561999
1-(4-butoxyphenyl)-3-naphthalen-1-ylurea
CID 4146159
1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-thiophen-2-ylurea
CID 71800478
2-ethoxy-N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90562020
1-benzhydryl-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 71800484
3,4,5-triethoxy-N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 71800437
(2R)-N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-phenylbutanamide
CID 97414224
N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]pyrazine-2-carboxamide
CID 90562098
2-methoxy-N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]pyridine-3-carboxamide
CID 71800432
N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-4-phenylbenzamide
CID 90562049

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (CID 71800485) is 1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is CCCCOc1ccc(NC(=O)Nc2ccccc2Cc2nc(C)no2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?
The InChIKey is QGPBFTPHCJUJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-4-13-27-18-11-9-17(10-12-18)23-21(26)24-19-8-6-5-7-16(19)14-20-22-15(2)25-28-20/h5-12H,3-4,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?
1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea has a molecular weight of 380.45 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is sourced from PubChem (CID 71800485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).