ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate

C21H26N2O4 — CID 112974677

IUPACethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NCCOc1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2O4/c1-5-26-20(24)17-8-6-7-9-18(17)23-21(25)22-10-11-27-19-15(3)12-14(2)13-16(19)4/h6-9,12-13H,5,10-11H2,1-4H3,(H2,22,23,25)
InChIKeyXPMKTSPCBXUROO-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.99
Rot. Bonds7

About ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate

ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate (PubChem CID 112974677) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate
PubChem CID112974677
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NCCOc1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2O4/c1-5-26-20(24)17-8-6-7-9-18(17)23-21(25)22-10-11-27-19-15(3)12-14(2)13-16(19)4/h6-9,12-13H,5,10-11H2,1-4H3,(H2,22,23,25)
InChIKeyXPMKTSPCBXUROO-UHFFFAOYSA-N
XLogP3.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2,5-dimethylphenyl)carbamoylamino]benzoate
CID 108991348
ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate
CID 112974963
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-ethoxyphenyl)urea
CID 112973367
methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate
CID 112974199
ethyl 2-[(2-chloro-4,6-dimethylphenyl)carbamoylamino]benzoate
CID 108991922
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
1-(4-fluorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974631
1-[(2-chlorophenyl)methyl]-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974570
1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974633
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate
CID 4996691

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate?
The IUPAC name of ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate (CID 112974677) is ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)NCCOc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate?
The InChIKey is XPMKTSPCBXUROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-5-26-20(24)17-8-6-7-9-18(17)23-21(25)22-10-11-27-19-15(3)12-14(2)13-16(19)4/h6-9,12-13H,5,10-11H2,1-4H3,(H2,22,23,25).
What are the key properties of ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate?
ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate has a molecular weight of 370.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 112974677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).