ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate

C22H29NO3 — CID 11089571

IUPACethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-3-25-22(24)14-16-23(2)15-7-17-26-21-12-10-20(11-13-21)18-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-18H2,1-2H3
InChIKeyZYJKIIQKAWCKDT-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.93
Rot. Bonds11

About ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate

ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate (PubChem CID 11089571) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate
PubChem CID11089571
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nameethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-3-25-22(24)14-16-23(2)15-7-17-26-21-12-10-20(11-13-21)18-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-18H2,1-2H3
InChIKeyZYJKIIQKAWCKDT-UHFFFAOYSA-N
XLogP3.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate
CID 23553361
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate (CID 11089571) is ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate is CCOC(=O)CCN(C)CCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate?
The InChIKey is ZYJKIIQKAWCKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-3-25-22(24)14-16-23(2)15-7-17-26-21-12-10-20(11-13-21)18-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-18H2,1-2H3.
What are the key properties of ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate?
ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate has a molecular weight of 355.48 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate is sourced from PubChem (CID 11089571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).