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

C23H31NO3 — CID 10872321

IUPACethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C23H31NO3/c1-3-26-23(25)15-17-24(2)16-7-8-18-27-22-13-11-21(12-14-22)19-20-9-5-4-6-10-20/h4-6,9-14H,3,7-8,15-19H2,1-2H3
InChIKeyWFIOVYUONYLVRV-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.32
Rot. Bonds12

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

ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate (PubChem CID 10872321) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate
PubChem CID10872321
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nameethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C23H31NO3/c1-3-26-23(25)15-17-24(2)16-7-8-18-27-22-13-11-21(12-14-22)19-20-9-5-4-6-10-20/h4-6,9-14H,3,7-8,15-19H2,1-2H3
InChIKeyWFIOVYUONYLVRV-UHFFFAOYSA-N
XLogP4.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate (CID 10872321) is ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate is CCOC(=O)CCN(C)CCCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate?
The InChIKey is WFIOVYUONYLVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-26-23(25)15-17-24(2)16-7-8-18-27-22-13-11-21(12-14-22)19-20-9-5-4-6-10-20/h4-6,9-14H,3,7-8,15-19H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate?
ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate has a molecular weight of 369.51 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-benzylphenoxy)butyl-methylamino]propanoate is sourced from PubChem (CID 10872321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).