methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid

C31H37NO6 — CID 70571201

IUPACmethyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
SMILESCC(=O)CCc1ccc(C(=O)O)cc1.COC(=O)c1ccc(CCC(C)NCC(O)c2ccccc2)cc1
InChIInChI=1S/C20H25NO3.C11H12O3/c1-15(21-14-19(22)17-6-4-3-5-7-17)8-9-16-10-12-18(13-11-16)20(23)24-2;1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h3-7,10-13,15,19,21-22H,8-9,14H2,1-2H3;4-7H,2-3H2,1H3,(H,13,14)
InChIKeyIPUFYVNCCXYZLN-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.02
Rot. Bonds12

About methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid

methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid (PubChem CID 70571201) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid.

Molecular Properties

Compound Namemethyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
PubChem CID70571201
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Namemethyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
SMILESCC(=O)CCc1ccc(C(=O)O)cc1.COC(=O)c1ccc(CCC(C)NCC(O)c2ccccc2)cc1
InChIInChI=1S/C20H25NO3.C11H12O3/c1-15(21-14-19(22)17-6-4-3-5-7-17)8-9-16-10-12-18(13-11-16)20(23)24-2;1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h3-7,10-13,15,19,21-22H,8-9,14H2,1-2H3;4-7H,2-3H2,1H3,(H,13,14)
InChIKeyIPUFYVNCCXYZLN-UHFFFAOYSA-N
XLogP5.02
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
CID 70429456
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride
CID 70590910
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 70590533
methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
CID 22823575
methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
CID 70592210
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
CID 70469832
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid?
The IUPAC name of methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid (CID 70571201) is methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid.
What is the SMILES notation for methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid?
The canonical SMILES for methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid is CC(=O)CCc1ccc(C(=O)O)cc1.COC(=O)c1ccc(CCC(C)NCC(O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid?
The InChIKey is IPUFYVNCCXYZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3.C11H12O3/c1-15(21-14-19(22)17-6-4-3-5-7-17)8-9-16-10-12-18(13-11-16)20(23)24-2;1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h3-7,10-13,15,19,21-22H,8-9,14H2,1-2H3;4-7H,2-3H2,1H3,(H,13,14).
What are the key properties of methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid?
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid has a molecular weight of 519.64 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid is sourced from PubChem (CID 70571201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).