ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate

C25H33NO3 — CID 23553361

IUPACethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate
SMILESC=CCN(CCCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)OCC
InChIInChI=1S/C25H33NO3/c1-3-17-26(19-16-25(27)28-4-2)18-8-9-20-29-24-14-12-23(13-15-24)21-22-10-6-5-7-11-22/h3,5-7,10-15H,1,4,8-9,16-21H2,2H3
InChIKeyLMLQFWVBNFKHML-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.88
Rot. Bonds14

About ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate

ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate (PubChem CID 23553361) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate
PubChem CID23553361
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Nameethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate
SMILESC=CCN(CCCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)OCC
InChIInChI=1S/C25H33NO3/c1-3-17-26(19-16-25(27)28-4-2)18-8-9-20-29-24-14-12-23(13-15-24)21-22-10-6-5-7-11-22/h3,5-7,10-15H,1,4,8-9,16-21H2,2H3
InChIKeyLMLQFWVBNFKHML-UHFFFAOYSA-N
XLogP4.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate
CID 11089571
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid
CID 161405282
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
ethyl 7-[bis(prop-2-enyl)amino]heptanoate
CID 15467062
(E)-3-[4-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102953
N-ethyl-4-phenoxy-N-prop-2-enylbutanamide
CID 84558793
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
2-[3-phenoxypropyl(prop-2-enyl)amino]ethanol
CID 113237465

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate?
The IUPAC name of ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate (CID 23553361) is ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate.
What is the SMILES notation for ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate?
The canonical SMILES for ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate is C=CCN(CCCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate?
The InChIKey is LMLQFWVBNFKHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-3-17-26(19-16-25(27)28-4-2)18-8-9-20-29-24-14-12-23(13-15-24)21-22-10-6-5-7-11-22/h3,5-7,10-15H,1,4,8-9,16-21H2,2H3.
What are the key properties of ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate?
ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate has a molecular weight of 395.54 g/mol, XLogP of 4.88, 14 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-prop-2-enylamino]propanoate is sourced from PubChem (CID 23553361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).