ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate

C26H30N2O4 — CID 54192284

IUPACethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate
SMILESCCOC(=O)CC(Cc1ccc(OCC[C@@H](N)c2cccc[n+]2[O-])cc1)c1ccccc1
InChIInChI=1S/C26H30N2O4/c1-2-31-26(29)19-22(21-8-4-3-5-9-21)18-20-11-13-23(14-12-20)32-17-15-24(27)25-10-6-7-16-28(25)30/h3-14,16,22,24H,2,15,17-19,27H2,1H3/t22?,24-/m1/s1
InChIKeyPJJFCRUXZGIUSQ-SYIFMXBLSA-N
MW434.54 g/mol
LogP4.07
Rot. Bonds11

About ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate

ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate (PubChem CID 54192284) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate
PubChem CID54192284
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate
SMILESCCOC(=O)CC(Cc1ccc(OCC[C@@H](N)c2cccc[n+]2[O-])cc1)c1ccccc1
InChIInChI=1S/C26H30N2O4/c1-2-31-26(29)19-22(21-8-4-3-5-9-21)18-20-11-13-23(14-12-20)32-17-15-24(27)25-10-6-7-16-28(25)30/h3-14,16,22,24H,2,15,17-19,27H2,1H3/t22?,24-/m1/s1
InChIKeyPJJFCRUXZGIUSQ-SYIFMXBLSA-N
XLogP4.07
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate with MolForge

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Related Compounds

ethyl 3-phenyl-4-(4-pyridin-2-ylphenyl)butanoate
CID 174421102
4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid
CID 70116294
ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate
CID 86586121
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate
CID 67356913
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene
CID 90423215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate?
The IUPAC name of ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate (CID 54192284) is ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate.
What is the SMILES notation for ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate?
The canonical SMILES for ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate is CCOC(=O)CC(Cc1ccc(OCC[C@@H](N)c2cccc[n+]2[O-])cc1)c1ccccc1.
What is the InChIKey of ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate?
The InChIKey is PJJFCRUXZGIUSQ-SYIFMXBLSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-31-26(29)19-22(21-8-4-3-5-9-21)18-20-11-13-23(14-12-20)32-17-15-24(27)25-10-6-7-16-28(25)30/h3-14,16,22,24H,2,15,17-19,27H2,1H3/t22?,24-/m1/s1.
What are the key properties of ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate?
ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate has a molecular weight of 434.54 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate is sourced from PubChem (CID 54192284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).