methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate

C20H23NO4 — CID 14579287

IUPACmethyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)NC(=O)C(O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-14(21-19(23)18(22)16-6-4-3-5-7-16)8-9-15-10-12-17(13-11-15)20(24)25-2/h3-7,10-14,18,22H,8-9H2,1-2H3,(H,21,23)
InChIKeyBKEMTEFYXMOHMF-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.64
Rot. Bonds7

About methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate

methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate (PubChem CID 14579287) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
PubChem CID14579287
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)NC(=O)C(O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-14(21-19(23)18(22)16-6-4-3-5-7-16)8-9-15-10-12-17(13-11-15)20(24)25-2/h3-7,10-14,18,22H,8-9H2,1-2H3,(H,21,23)
InChIKeyBKEMTEFYXMOHMF-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
CID 22823575
methyl 4-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]oxybenzoate
CID 7542209
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
N-butan-2-yl-2-hydroxy-2-phenylacetamide
CID 60674876
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate
CID 119701393
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
(2S)-N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-methoxy-2-phenylacetamide
CID 97019721
methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 70590533
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate?
The IUPAC name of methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate (CID 14579287) is methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate?
The canonical SMILES for methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate is COC(=O)c1ccc(CCC(C)NC(=O)C(O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate?
The InChIKey is BKEMTEFYXMOHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14(21-19(23)18(22)16-6-4-3-5-7-16)8-9-15-10-12-17(13-11-15)20(24)25-2/h3-7,10-14,18,22H,8-9H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate?
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate has a molecular weight of 341.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate is sourced from PubChem (CID 14579287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).