methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate

C21H25NO5 — CID 75448004

IUPACmethyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)N(C)C(CO)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25NO5/c1-22(19(14-23)16-9-11-18(26-2)12-10-16)20(24)13-6-15-4-7-17(8-5-15)21(25)27-3/h4-5,7-12,19,23H,6,13-14H2,1-3H3
InChIKeyFHGDIVDHLNCQHH-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.61
Rot. Bonds8

About methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate

methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate (PubChem CID 75448004) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate
PubChem CID75448004
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)N(C)C(CO)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25NO5/c1-22(19(14-23)16-9-11-18(26-2)12-10-16)20(24)13-6-15-4-7-17(8-5-15)21(25)27-3/h4-5,7-12,19,23H,6,13-14H2,1-3H3
InChIKeyFHGDIVDHLNCQHH-UHFFFAOYSA-N
XLogP2.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate with MolForge

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Related Compounds

4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-N-methylbenzamide
CID 95625779
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
N-(4-aminobutan-2-yl)-3-(4-methoxyphenyl)-N-methylpropanamide
CID 63225839
3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122932
2-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylcarbamoyl]amino]-N-methoxyacetamide
CID 167860284
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 43017141
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
methyl 4-[isocyano-[(4-methoxyphenyl)methylamino]methyl]benzoate
CID 59830245
methyl 4-[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 24511118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate (CID 75448004) is methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate is COC(=O)c1ccc(CCC(=O)N(C)C(CO)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate?
The InChIKey is FHGDIVDHLNCQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-22(19(14-23)16-9-11-18(26-2)12-10-16)20(24)13-6-15-4-7-17(8-5-15)21(25)27-3/h4-5,7-12,19,23H,6,13-14H2,1-3H3.
What are the key properties of methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate?
methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate has a molecular weight of 371.43 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-3-oxopropyl]benzoate is sourced from PubChem (CID 75448004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).