1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea

C16H15N3O2 — CID 110775538

IUPAC1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
SMILESCc1nc2cc(CNC(=O)Nc3ccccc3)ccc2o1
InChIInChI=1S/C16H15N3O2/c1-11-18-14-9-12(7-8-15(14)21-11)10-17-16(20)19-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,17,19,20)
InChIKeyVEJYMIBVEPROTL-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.46
Rot. Bonds3

About 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea

1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea (PubChem CID 110775538) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
PubChem CID110775538
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
SMILESCc1nc2cc(CNC(=O)Nc3ccccc3)ccc2o1
InChIInChI=1S/C16H15N3O2/c1-11-18-14-9-12(7-8-15(14)21-11)10-17-16(20)19-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,17,19,20)
InChIKeyVEJYMIBVEPROTL-UHFFFAOYSA-N
XLogP3.46
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 893486
3-acetamido-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzamide
CID 110794896
2-(2-chlorophenyl)-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]acetamide
CID 110786404
2-[(2-methyl-1,3-benzoxazol-5-yl)carbamoylamino]acetic acid
CID 82498910
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952
5-bromo-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]furan-2-carboxamide
CID 110794899
N-(3-acetamidophenyl)-2-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 110773893
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
2-(2-methyl-1,3-benzoxazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 110773812
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775568
methyl 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]acetate
CID 115232907
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea (CID 110775538) is 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea is Cc1nc2cc(CNC(=O)Nc3ccccc3)ccc2o1.
What is the InChIKey of 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea?
The InChIKey is VEJYMIBVEPROTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-18-14-9-12(7-8-15(14)21-11)10-17-16(20)19-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,17,19,20).
What are the key properties of 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea?
1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea has a molecular weight of 281.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea is sourced from PubChem (CID 110775538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).