2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C20H23ClN2O4 — CID 8915075

IUPAC2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O4/c1-14(2)23-20(25)22-13-15-3-5-16(6-4-15)19(24)27-12-11-26-18-9-7-17(21)8-10-18/h3-10,14H,11-13H2,1-2H3,(H2,22,23,25)
InChIKeyMDLCUGLHJWLXEL-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.78
Rot. Bonds8

About 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8915075) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8915075
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O4/c1-14(2)23-20(25)22-13-15-3-5-16(6-4-15)19(24)27-12-11-26-18-9-7-17(21)8-10-18/h3-10,14H,11-13H2,1-2H3,(H2,22,23,25)
InChIKeyMDLCUGLHJWLXEL-UHFFFAOYSA-N
XLogP3.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.78
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

butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 24531028
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914933
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55740134
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210031
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
N-methoxy-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33101638
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734839
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8915075) is 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is MDLCUGLHJWLXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-14(2)23-20(25)22-13-15-3-5-16(6-4-15)19(24)27-12-11-26-18-9-7-17(21)8-10-18/h3-10,14H,11-13H2,1-2H3,(H2,22,23,25).
What are the key properties of 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 390.87 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8915075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).