1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea

C21H28N2O4 — CID 108869864

IUPAC1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)Nc2cc(C)cc(C)c2)cc(OCC)c1OCC
InChIInChI=1S/C21H28N2O4/c1-6-25-18-12-17(13-19(26-7-2)20(18)27-8-3)23-21(24)22-16-10-14(4)9-15(5)11-16/h9-13H,6-8H2,1-5H3,(H2,22,23,24)
InChIKeyQJRXJEKIRAQNLL-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.14
Rot. Bonds8

About 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea

1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea (PubChem CID 108869864) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
PubChem CID108869864
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)Nc2cc(C)cc(C)c2)cc(OCC)c1OCC
InChIInChI=1S/C21H28N2O4/c1-6-25-18-12-17(13-19(26-7-2)20(18)27-8-3)23-21(24)22-16-10-14(4)9-15(5)11-16/h9-13H,6-8H2,1-5H3,(H2,22,23,24)
InChIKeyQJRXJEKIRAQNLL-UHFFFAOYSA-N
XLogP5.14
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
1-(4-ethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869770
1-(5-methyl-1,2-oxazol-3-yl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869783
N-[3-[(3,4,5-triethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108869808
4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108869615
1-(5-chloro-2-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869698
1-[4-(diethylamino)-2-methylphenyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869898
1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869935
2-amino-N-[(3,4,5-triethoxyphenyl)carbamoyl]benzamide
CID 108869836
1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869608
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869954

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea (CID 108869864) is 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea is CCOc1cc(NC(=O)Nc2cc(C)cc(C)c2)cc(OCC)c1OCC.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea?
The InChIKey is QJRXJEKIRAQNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-6-25-18-12-17(13-19(26-7-2)20(18)27-8-3)23-21(24)22-16-10-14(4)9-15(5)11-16/h9-13H,6-8H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea?
1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea has a molecular weight of 372.47 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea is sourced from PubChem (CID 108869864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).