1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea

C13H17N3O3 — CID 110411149

IUPAC1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
SMILESCC(C)CCNC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H17N3O3/c1-8(2)5-6-14-12(17)15-9-3-4-10-11(7-9)19-13(18)16-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)(H2,14,15,17)
InChIKeyWZCQSDKYMOLPQK-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.29
Rot. Bonds4

About 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea

1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea (PubChem CID 110411149) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
PubChem CID110411149
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
SMILESCC(C)CCNC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H17N3O3/c1-8(2)5-6-14-12(17)15-9-3-4-10-11(7-9)19-13(18)16-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)(H2,14,15,17)
InChIKeyWZCQSDKYMOLPQK-UHFFFAOYSA-N
XLogP2.29
TPSA87.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
CID 110411881
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
1-(3,4-dichlorophenyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
CID 155113953
4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110838149
2-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylpropanamide
CID 110608124
2-(4-fluorophenyl)-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110619565
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one
CID 115203629
ethyl 2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]acetate
CID 53304199

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea?
The IUPAC name of 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea (CID 110411149) is 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea?
The canonical SMILES for 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea is CC(C)CCNC(=O)Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea?
The InChIKey is WZCQSDKYMOLPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(2)5-6-14-12(17)15-9-3-4-10-11(7-9)19-13(18)16-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)(H2,14,15,17).
What are the key properties of 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea?
1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea has a molecular weight of 263.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea is sourced from PubChem (CID 110411149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).