1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea

C15H22N2O2 — CID 91905280

IUPAC1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea
SMILESCc1ccc(NC(=O)NCC2CCOCC2)cc1C
InChIInChI=1S/C15H22N2O2/c1-11-3-4-14(9-12(11)2)17-15(18)16-10-13-5-7-19-8-6-13/h3-4,9,13H,5-8,10H2,1-2H3,(H2,16,17,18)
InChIKeyVQUIYLBRXWMEFG-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.85
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea

1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea (PubChem CID 91905280) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea
PubChem CID91905280
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea
SMILESCc1ccc(NC(=O)NCC2CCOCC2)cc1C
InChIInChI=1S/C15H22N2O2/c1-11-3-4-14(9-12(11)2)17-15(18)16-10-13-5-7-19-8-6-13/h3-4,9,13H,5-8,10H2,1-2H3,(H2,16,17,18)
InChIKeyVQUIYLBRXWMEFG-UHFFFAOYSA-N
XLogP2.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea (CID 91905280) is 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea is Cc1ccc(NC(=O)NCC2CCOCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea?
The InChIKey is VQUIYLBRXWMEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-3-4-14(9-12(11)2)17-15(18)16-10-13-5-7-19-8-6-13/h3-4,9,13H,5-8,10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea?
1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea has a molecular weight of 262.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 91905280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).