1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea

C16H14ClN3O2 — CID 118026712

IUPAC1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C16H14ClN3O2/c1-10-2-4-11(5-3-10)9-18-15(21)20-16-19-13-7-6-12(17)8-14(13)22-16/h2-8H,9H2,1H3,(H2,18,19,20,21)
InChIKeyRDPSVMSOWLYSEI-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.11
Rot. Bonds3

About 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea

1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea (PubChem CID 118026712) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea
PubChem CID118026712
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C16H14ClN3O2/c1-10-2-4-11(5-3-10)9-18-15(21)20-16-19-13-7-6-12(17)8-14(13)22-16/h2-8H,9H2,1H3,(H2,18,19,20,21)
InChIKeyRDPSVMSOWLYSEI-UHFFFAOYSA-N
XLogP4.11
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
5-(4-chlorophenyl)-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 17078844
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885483
2-[(6-chloro-1,3-benzoxazol-2-yl)amino]acetic acid
CID 83839879
N-(6-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
CID 20965272
3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 17078862
(2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 8883931
1-(5-methyl-1,2-oxazol-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 47125787
1-(2-bromo-4-methylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 47195659
2,5-dichloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]benzamide
CID 17163454
N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46349381

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea (CID 118026712) is 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)Nc2nc3ccc(Cl)cc3o2)cc1.
What is the InChIKey of 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea?
The InChIKey is RDPSVMSOWLYSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10-2-4-11(5-3-10)9-18-15(21)20-16-19-13-7-6-12(17)8-14(13)22-16/h2-8H,9H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea?
1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea has a molecular weight of 315.76 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 118026712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).