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

C17H24N4O3 — CID 111618292

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1nnc(-c2ccc(NC(=O)NCCCC(C)(C)CO)cc2)o1
InChIInChI=1S/C17H24N4O3/c1-12-20-21-15(24-12)13-5-7-14(8-6-13)19-16(23)18-10-4-9-17(2,3)11-22/h5-8,22H,4,9-11H2,1-3H3,(H2,18,19,23)
InChIKeyCBXVQNPQQBXVKX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.97
Rot. Bonds7

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

1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea (PubChem CID 111618292) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
PubChem CID111618292
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1nnc(-c2ccc(NC(=O)NCCCC(C)(C)CO)cc2)o1
InChIInChI=1S/C17H24N4O3/c1-12-20-21-15(24-12)13-5-7-14(8-6-13)19-16(23)18-10-4-9-17(2,3)11-22/h5-8,22H,4,9-11H2,1-3H3,(H2,18,19,23)
InChIKeyCBXVQNPQQBXVKX-UHFFFAOYSA-N
XLogP2.97
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 71981490
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
CID 111472850
1-[(2-ethylphenyl)methyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 71864877
N'-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]oxamide
CID 51043020
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111509622
2-amino-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 164831396
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 111474317
1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111486789
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618223
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 97455492
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[[(2S,3R)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 97009416

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea (CID 111618292) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea is Cc1nnc(-c2ccc(NC(=O)NCCCC(C)(C)CO)cc2)o1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The InChIKey is CBXVQNPQQBXVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-12-20-21-15(24-12)13-5-7-14(8-6-13)19-16(23)18-10-4-9-17(2,3)11-22/h5-8,22H,4,9-11H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea has a molecular weight of 332.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea is sourced from PubChem (CID 111618292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).