1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea

C13H17N3O2 — CID 115169614

IUPAC1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea
SMILESCNC(=O)NCC(C)(C)c1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-13(2,7-15-12(17)14-3)9-4-5-10-11(6-9)18-8-16-10/h4-6,8H,7H2,1-3H3,(H2,14,15,17)
InChIKeyGICPKFHNJBLEHJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.03
Rot. Bonds3

About 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea

1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea (PubChem CID 115169614) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea
PubChem CID115169614
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea
SMILESCNC(=O)NCC(C)(C)c1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-13(2,7-15-12(17)14-3)9-4-5-10-11(6-9)18-8-16-10/h4-6,8H,7H2,1-3H3,(H2,14,15,17)
InChIKeyGICPKFHNJBLEHJ-UHFFFAOYSA-N
XLogP2.03
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]ethanol
CID 115216559
1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
CID 115169389
N-(azetidin-3-ylmethyl)-2-(1,3-benzoxazol-6-yl)-2-methylpropan-1-amine
CID 115208013
2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129810
2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
CID 115215321
N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide
CID 115194279
1-methyl-3-(2-methyl-2-phenylpropyl)urea
CID 47166668
1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea
CID 110775404
[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid
CID 115170573
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
1-(1,3-benzoxazol-6-yl)-3-propylurea
CID 110748641
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea?
The IUPAC name of 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea (CID 115169614) is 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea?
The canonical SMILES for 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea is CNC(=O)NCC(C)(C)c1ccc2ncoc2c1.
What is the InChIKey of 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea?
The InChIKey is GICPKFHNJBLEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,7-15-12(17)14-3)9-4-5-10-11(6-9)18-8-16-10/h4-6,8H,7H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea?
1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea has a molecular weight of 247.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea is sourced from PubChem (CID 115169614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).