1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea

C13H17N3O2 — CID 110775404

IUPAC1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCc1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)16-12(17)14-7-9-4-5-10-11(6-9)18-8-15-10/h4-6,8H,7H2,1-3H3,(H2,14,16,17)
InChIKeyILKBSIFVJUZCPG-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.43
Rot. Bonds2

About 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea

1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea (PubChem CID 110775404) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea
PubChem CID110775404
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCc1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)16-12(17)14-7-9-4-5-10-11(6-9)18-8-15-10/h4-6,8H,7H2,1-3H3,(H2,14,16,17)
InChIKeyILKBSIFVJUZCPG-UHFFFAOYSA-N
XLogP2.43
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzoxazol-6-ylmethyl)butanamide
CID 110784925
2-amino-N-(1,3-benzoxazol-6-ylmethyl)propanamide
CID 115152399
N-(1,3-benzoxazol-6-ylmethyl)-4-hydroxybutanamide
CID 115163001
1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
CID 115169389
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250335
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
6-(2,2-dimethylpropyl)-1,3-benzoxazole
CID 59139810
4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]-N-tert-butylpyridine-2-carboxamide
CID 139348119
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
2-(1,3-benzoxazol-6-ylmethylamino)acetaldehyde
CID 115222967
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea?
The IUPAC name of 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea (CID 110775404) is 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea.
What is the SMILES notation for 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea?
The canonical SMILES for 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea is CC(C)(C)NC(=O)NCc1ccc2ncoc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea?
The InChIKey is ILKBSIFVJUZCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,3)16-12(17)14-7-9-4-5-10-11(6-9)18-8-15-10/h4-6,8H,7H2,1-3H3,(H2,14,16,17).
What are the key properties of 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea?
1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea has a molecular weight of 247.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea is sourced from PubChem (CID 110775404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).