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

C17H24N4O3 — CID 71981490

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1nnc(-c2ccc(NC(=O)NCC(C)(C)CC(C)O)cc2)o1
InChIInChI=1S/C17H24N4O3/c1-11(22)9-17(3,4)10-18-16(23)19-14-7-5-13(6-8-14)15-21-20-12(2)24-15/h5-8,11,22H,9-10H2,1-4H3,(H2,18,19,23)
InChIKeyCJFWEWBATGROLX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.96
Rot. Bonds6

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

1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea (PubChem CID 71981490) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
PubChem CID71981490
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1nnc(-c2ccc(NC(=O)NCC(C)(C)CC(C)O)cc2)o1
InChIInChI=1S/C17H24N4O3/c1-11(22)9-17(3,4)10-18-16(23)19-14-7-5-13(6-8-14)15-21-20-12(2)24-15/h5-8,11,22H,9-10H2,1-4H3,(H2,18,19,23)
InChIKeyCJFWEWBATGROLX-UHFFFAOYSA-N
XLogP2.96
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 111618292
1-[(2-ethylphenyl)methyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 71864877
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[[(2S,3R)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 97009416
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
2-amino-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 164831396
N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-phenylacetamide
CID 110725539
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
N-(4-hydroxy-2-methylpentyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 111540039
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 71981492
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-propan-2-ylphenyl)urea
CID 111473397
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea (CID 71981490) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea is Cc1nnc(-c2ccc(NC(=O)NCC(C)(C)CC(C)O)cc2)o1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The InChIKey is CJFWEWBATGROLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-11(22)9-17(3,4)10-18-16(23)19-14-7-5-13(6-8-14)15-21-20-12(2)24-15/h5-8,11,22H,9-10H2,1-4H3,(H2,18,19,23).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea has a molecular weight of 332.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea is sourced from PubChem (CID 71981490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).