1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea

C21H28N2O4 — CID 108869935

IUPAC1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)NCc2ccccc2C)cc(OCC)c1OCC
InChIInChI=1S/C21H28N2O4/c1-5-25-18-12-17(13-19(26-6-2)20(18)27-7-3)23-21(24)22-14-16-11-9-8-10-15(16)4/h8-13H,5-7,14H2,1-4H3,(H2,22,23,24)
InChIKeyJDBRFNCEKGDJLM-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.51
Rot. Bonds9

About 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea

1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea (PubChem CID 108869935) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
PubChem CID108869935
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)NCc2ccccc2C)cc(OCC)c1OCC
InChIInChI=1S/C21H28N2O4/c1-5-25-18-12-17(13-19(26-6-2)20(18)27-7-3)23-21(24)22-14-16-11-9-8-10-15(16)4/h8-13H,5-7,14H2,1-4H3,(H2,22,23,24)
InChIKeyJDBRFNCEKGDJLM-UHFFFAOYSA-N
XLogP4.51
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-ethoxyphenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108877424
1-[(4-methoxyphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869673
1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869864
N-[4-[(2-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108897103
1-(5-chloro-2-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869698
N-[3-[(3,4,5-triethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108869808
2-amino-N-[(3,4,5-triethoxyphenyl)carbamoyl]benzamide
CID 108869836
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869608
1-(4-ethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869770
4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108869615

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea (CID 108869935) is 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea is CCOc1cc(NC(=O)NCc2ccccc2C)cc(OCC)c1OCC.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea?
The InChIKey is JDBRFNCEKGDJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-5-25-18-12-17(13-19(26-6-2)20(18)27-7-3)23-21(24)22-14-16-11-9-8-10-15(16)4/h8-13H,5-7,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea?
1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea has a molecular weight of 372.47 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea is sourced from PubChem (CID 108869935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).