3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea

C19H21N3O2 — CID 20901337

IUPAC3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea
SMILESCCCN(C(=O)NCc1noc2ccccc12)c1ccccc1C
InChIInChI=1S/C19H21N3O2/c1-3-12-22(17-10-6-4-8-14(17)2)19(23)20-13-16-15-9-5-7-11-18(15)24-21-16/h4-11H,3,12-13H2,1-2H3,(H,20,23)
InChIKeyDURFSCDESJPHSS-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.26
Rot. Bonds5

About 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea

3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea (PubChem CID 20901337) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea
PubChem CID20901337
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea
SMILESCCCN(C(=O)NCc1noc2ccccc12)c1ccccc1C
InChIInChI=1S/C19H21N3O2/c1-3-12-22(17-10-6-4-8-14(17)2)19(23)20-13-16-15-9-5-7-11-18(15)24-21-16/h4-11H,3,12-13H2,1-2H3,(H,20,23)
InChIKeyDURFSCDESJPHSS-UHFFFAOYSA-N
XLogP4.26
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea
CID 20901345
3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea
CID 20901344
3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea
CID 46274750
3-(1,2-benzoxazol-3-ylmethyl)-1-cyclohexyl-1-methylurea
CID 20901318
1-(2-aminophenyl)-3-benzyl-1-propylurea
CID 107653018
1-(2-methylphenyl)-1,3-dioctadecylurea
CID 141260118
1-(1,2-benzoxazol-3-ylmethyl)-3-(6-methyl-2-pyridinyl)urea
CID 46274745
N-(1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide
CID 46274751
1-(3-aminopropyl)-3-ethyl-1-(2-methylphenyl)urea
CID 43164862
1-(3-aminopropyl)-3-butyl-1-(2-methylphenyl)urea
CID 43318701
3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
CID 60988386
1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea
CID 126458830

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea?
The IUPAC name of 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea (CID 20901337) is 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea.
What is the SMILES notation for 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea?
The canonical SMILES for 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea is CCCN(C(=O)NCc1noc2ccccc12)c1ccccc1C.
What is the InChIKey of 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea?
The InChIKey is DURFSCDESJPHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-3-12-22(17-10-6-4-8-14(17)2)19(23)20-13-16-15-9-5-7-11-18(15)24-21-16/h4-11H,3,12-13H2,1-2H3,(H,20,23).
What are the key properties of 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea?
3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea has a molecular weight of 323.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-ylmethyl)-1-(2-methylphenyl)-1-propylurea is sourced from PubChem (CID 20901337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).