methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate

C21H26N2O4 — CID 108877793

IUPACmethyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCOc2ccc(C)cc2C(C)(C)C)c1
InChIInChI=1S/C21H26N2O4/c1-14-9-10-18(17(11-14)21(2,3)4)27-13-22-20(25)23-16-8-6-7-15(12-16)19(24)26-5/h6-12H,13H2,1-5H3,(H2,22,23,25)
InChIKeyMCUKRGIGRANAAG-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.24
Rot. Bonds5

About methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate

methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate (PubChem CID 108877793) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate
PubChem CID108877793
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCOc2ccc(C)cc2C(C)(C)C)c1
InChIInChI=1S/C21H26N2O4/c1-14-9-10-18(17(11-14)21(2,3)4)27-13-22-20(25)23-16-8-6-7-15(12-16)19(24)26-5/h6-12H,13H2,1-5H3,(H2,22,23,25)
InChIKeyMCUKRGIGRANAAG-UHFFFAOYSA-N
XLogP4.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108877638
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108877630
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108877542
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108877667
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[2-(3-methylphenyl)ethyl]urea
CID 108877810
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate (CID 108877793) is methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCOc2ccc(C)cc2C(C)(C)C)c1.
What is the InChIKey of methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate?
The InChIKey is MCUKRGIGRANAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-9-10-18(17(11-14)21(2,3)4)27-13-22-20(25)23-16-8-6-7-15(12-16)19(24)26-5/h6-12H,13H2,1-5H3,(H2,22,23,25).
What are the key properties of methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate?
methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate has a molecular weight of 370.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate is sourced from PubChem (CID 108877793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).