ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate

C22H29NO3 — CID 59298851

IUPACethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCNCCc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-4-25-21(24)22(2,3)26-20-12-10-19(11-13-20)15-17-23-16-14-18-8-6-5-7-9-18/h5-13,23H,4,14-17H2,1-3H3
InChIKeyUMFHXXNAKLSGIG-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.78
Rot. Bonds10

About ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate

ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate (PubChem CID 59298851) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
PubChem CID59298851
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nameethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCNCCc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-4-25-21(24)22(2,3)26-20-12-10-19(11-13-20)15-17-23-16-14-18-8-6-5-7-9-18/h5-13,23H,4,14-17H2,1-3H3
InChIKeyUMFHXXNAKLSGIG-UHFFFAOYSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate
CID 70613150
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-methyl-2-[4-[2-[[2-methyl-2-(3-methylphenoxy)propanoyl]amino]ethyl]phenoxy]propanoate
CID 21322656
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
ethyl 2-[4-[4-[2-[(3-chlorobenzoyl)amino]ethyl]phenyl]phenoxy]-2-methylpropanoate
CID 160603000
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate (CID 59298851) is ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(CCNCCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate?
The InChIKey is UMFHXXNAKLSGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-4-25-21(24)22(2,3)26-20-12-10-19(11-13-20)15-17-23-16-14-18-8-6-5-7-9-18/h5-13,23H,4,14-17H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate has a molecular weight of 355.48 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate is sourced from PubChem (CID 59298851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).