methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate

C22H27NO3 — CID 54381309

IUPACmethyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate
SMILESCOC(=O)C=C(C)c1ccc(CC(C)NCC(O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c1-16(13-22(25)26-3)19-11-9-18(10-12-19)14-17(2)23-15-21(24)20-7-5-4-6-8-20/h4-13,17,21,23-24H,14-15H2,1-3H3
InChIKeyVACCBQNBJAQENC-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.52
Rot. Bonds8

About methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate

methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate (PubChem CID 54381309) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate
PubChem CID54381309
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namemethyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate
SMILESCOC(=O)C=C(C)c1ccc(CC(C)NCC(O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c1-16(13-22(25)26-3)19-11-9-18(10-12-19)14-17(2)23-15-21(24)20-7-5-4-6-8-20/h4-13,17,21,23-24H,14-15H2,1-3H3
InChIKeyVACCBQNBJAQENC-UHFFFAOYSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
(1R)-2-[[(2R)-1-[4-(1-hydroxyethoxy)phenyl]propan-2-yl]amino]-1-phenylethanol
CID 154335865
methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
CID 44522721
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24895360
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
(1R)-2-[[(2R)-1-(3-methylphenyl)propan-2-yl]amino]-1-phenylethanol
CID 54165466
2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride
CID 69052714
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 69053851

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate?
The IUPAC name of methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate (CID 54381309) is methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate.
What is the SMILES notation for methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate?
The canonical SMILES for methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate is COC(=O)C=C(C)c1ccc(CC(C)NCC(O)c2ccccc2)cc1.
What is the InChIKey of methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate?
The InChIKey is VACCBQNBJAQENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16(13-22(25)26-3)19-11-9-18(10-12-19)14-17(2)23-15-21(24)20-7-5-4-6-8-20/h4-13,17,21,23-24H,14-15H2,1-3H3.
What are the key properties of methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate?
methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate has a molecular weight of 353.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate is sourced from PubChem (CID 54381309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).