methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate

C21H26N2O5 — CID 12814758

IUPACmethyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)NCC(O)c2ccc(O)c(C(N)=O)c2)cc1
InChIInChI=1S/C21H26N2O5/c1-13(3-4-14-5-7-15(8-6-14)21(27)28-2)23-12-19(25)16-9-10-18(24)17(11-16)20(22)26/h5-11,13,19,23-25H,3-4,12H2,1-2H3,(H2,22,26)
InChIKeyJLEVYSCJHLSCAF-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.92
Rot. Bonds9

About methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate

methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate (PubChem CID 12814758) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
PubChem CID12814758
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)NCC(O)c2ccc(O)c(C(N)=O)c2)cc1
InChIInChI=1S/C21H26N2O5/c1-13(3-4-14-5-7-15(8-6-14)21(27)28-2)23-12-19(25)16-9-10-18(24)17(11-16)20(22)26/h5-11,13,19,23-25H,3-4,12H2,1-2H3,(H2,22,26)
InChIKeyJLEVYSCJHLSCAF-UHFFFAOYSA-N
XLogP1.92
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate with MolForge

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Related Compounds

5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 12814711
2-hydroxy-5-[1-hydroxy-2-(4-phenylmethoxybutan-2-ylamino)ethyl]benzamide
CID 13116906
5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
CID 21389510
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide
CID 20505301
5-[2-(4-anilinobutan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide
CID 54443827
5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-2-(3-methoxypropoxy)benzamide
CID 21488926
2-(1-ethoxyethoxy)-5-[1-hydroxy-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]benzamide
CID 21488920
methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
CID 70592210
5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 54053048
2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CID 21488921
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate?
The IUPAC name of methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate (CID 12814758) is methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate?
The canonical SMILES for methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate is COC(=O)c1ccc(CCC(C)NCC(O)c2ccc(O)c(C(N)=O)c2)cc1.
What is the InChIKey of methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate?
The InChIKey is JLEVYSCJHLSCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13(3-4-14-5-7-15(8-6-14)21(27)28-2)23-12-19(25)16-9-10-18(24)17(11-16)20(22)26/h5-11,13,19,23-25H,3-4,12H2,1-2H3,(H2,22,26).
What are the key properties of methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate?
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate has a molecular weight of 386.45 g/mol, XLogP of 1.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate is sourced from PubChem (CID 12814758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).