methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate

C20H25NO4 — CID 70592210

IUPACmethyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
SMILESCOC(=O)c1cccc(CC[C@@H](C)NCC(O)c2ccc(O)cc2)c1
InChIInChI=1S/C20H25NO4/c1-14(21-13-19(23)16-8-10-18(22)11-9-16)6-7-15-4-3-5-17(12-15)20(24)25-2/h3-5,8-12,14,19,21-23H,6-7,13H2,1-2H3/t14-,19?/m1/s1
InChIKeyDAHIRXBMRRZFJW-MJTSIZKDSA-N
MW343.42 g/mol
LogP2.82
Rot. Bonds8

About methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate

methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate (PubChem CID 70592210) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
PubChem CID70592210
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
SMILESCOC(=O)c1cccc(CC[C@@H](C)NCC(O)c2ccc(O)cc2)c1
InChIInChI=1S/C20H25NO4/c1-14(21-13-19(23)16-8-10-18(22)11-9-16)6-7-15-4-3-5-17(12-15)20(24)25-2/h3-5,8-12,14,19,21-23H,6-7,13H2,1-2H3/t14-,19?/m1/s1
InChIKeyDAHIRXBMRRZFJW-MJTSIZKDSA-N
XLogP2.82
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate with MolForge

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Related Compounds

4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate
CID 14995040
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
2,3,5,6-tetradeuterio-4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 71314324
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67859728
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate?
The IUPAC name of methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate (CID 70592210) is methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate.
What is the SMILES notation for methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate?
The canonical SMILES for methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate is COC(=O)c1cccc(CC[C@@H](C)NCC(O)c2ccc(O)cc2)c1.
What is the InChIKey of methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate?
The InChIKey is DAHIRXBMRRZFJW-MJTSIZKDSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14(21-13-19(23)16-8-10-18(22)11-9-16)6-7-15-4-3-5-17(12-15)20(24)25-2/h3-5,8-12,14,19,21-23H,6-7,13H2,1-2H3/t14-,19?/m1/s1.
What are the key properties of methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate?
methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate has a molecular weight of 343.42 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate is sourced from PubChem (CID 70592210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).