[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate

C22H21NO5 — CID 9009251

IUPAC[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)o1
InChIInChI=1S/C22H21NO5/c1-16-8-11-20(27-16)14-23(2)21(24)15-26-22(25)17-9-12-19(13-10-17)28-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
InChIKeyATEICKLMKRCGBY-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.20
Rot. Bonds7

About [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate

[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate (PubChem CID 9009251) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate.

Molecular Properties

Compound Name[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate
PubChem CID9009251
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)o1
InChIInChI=1S/C22H21NO5/c1-16-8-11-20(27-16)14-23(2)21(24)15-26-22(25)17-9-12-19(13-10-17)28-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
InChIKeyATEICKLMKRCGBY-UHFFFAOYSA-N
XLogP4.20
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017755
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 8575019
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-phenoxybenzamide
CID 2481385
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-phenoxybenzoate
CID 9009280
ethyl 4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoate
CID 78765345
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(2-phenylphenoxy)acetamide
CID 4786375
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(4-fluorophenoxy)benzoate
CID 24524313
2-(4-fluorophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 78784494
2-(2-fluorophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 78784513
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678279
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18145293
3-(2-aminophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61093438

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate?
The IUPAC name of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate (CID 9009251) is [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate.
What is the SMILES notation for [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate?
The canonical SMILES for [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)o1.
What is the InChIKey of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate?
The InChIKey is ATEICKLMKRCGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-16-8-11-20(27-16)14-23(2)21(24)15-26-22(25)17-9-12-19(13-10-17)28-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3.
What are the key properties of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate?
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate has a molecular weight of 379.41 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 4-phenoxybenzoate is sourced from PubChem (CID 9009251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).