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

C11H13N3O2 — CID 115169389

IUPAC1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCc1ccc2ncoc2c1
InChIInChI=1S/C11H13N3O2/c1-12-11(15)13-5-4-8-2-3-9-10(6-8)16-7-14-9/h2-3,6-7H,4-5H2,1H3,(H2,12,13,15)
InChIKeyMMYIQUVJNGYLEM-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.30
Rot. Bonds3

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

1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea (PubChem CID 115169389) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
PubChem CID115169389
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCc1ccc2ncoc2c1
InChIInChI=1S/C11H13N3O2/c1-12-11(15)13-5-4-8-2-3-9-10(6-8)16-7-14-9/h2-3,6-7H,4-5H2,1H3,(H2,12,13,15)
InChIKeyMMYIQUVJNGYLEM-UHFFFAOYSA-N
XLogP1.30
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylbutanamide
CID 110790910
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390
4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid
CID 115163729
3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
CID 115154356
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(4-chlorophenyl)acetamide
CID 110790940
N-[2-(1,3-benzoxazol-6-yl)ethyl]-4-chlorobenzamide
CID 110790949
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 110796037
1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea
CID 115169614
N-[2-(1,3-benzoxazol-6-yl)ethyl]pyridine-2-carboxamide
CID 110796039
N-[2-(1,3-benzoxazol-6-yl)ethyl]cyclohexanecarboxamide
CID 110790911
phenyl N-[2-(1,3-benzoxazol-6-yl)ethyl]carbamate
CID 110790963
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110796038

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea?
The IUPAC name of 1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea (CID 115169389) is 1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea?
The canonical SMILES for 1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea is CNC(=O)NCCc1ccc2ncoc2c1.
What is the InChIKey of 1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea?
The InChIKey is MMYIQUVJNGYLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-12-11(15)13-5-4-8-2-3-9-10(6-8)16-7-14-9/h2-3,6-7H,4-5H2,1H3,(H2,12,13,15).
What are the key properties of 1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea?
1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea has a molecular weight of 219.24 g/mol, XLogP of 1.30, 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)ethyl]-3-methylurea is sourced from PubChem (CID 115169389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).