ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate

C23H31NO3 — CID 69099777

IUPACethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCNCCCc2ccccc2)cc1
InChIInChI=1S/C23H31NO3/c1-4-26-22(25)23(2,3)27-21-14-12-20(13-15-21)16-18-24-17-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-15,24H,4,8,11,16-18H2,1-3H3
InChIKeyCQZXXLOYMHNUCT-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.17
Rot. Bonds11

About ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate

ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate (PubChem CID 69099777) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
PubChem CID69099777
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nameethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCNCCCc2ccccc2)cc1
InChIInChI=1S/C23H31NO3/c1-4-26-22(25)23(2,3)27-21-14-12-20(13-15-21)16-18-24-17-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-15,24H,4,8,11,16-18H2,1-3H3
InChIKeyCQZXXLOYMHNUCT-UHFFFAOYSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.17
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-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate
CID 70613150
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
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-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 59298836
ethyl 2-methyl-2-[4-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]phenoxy]propanoate
CID 59667385
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
methyl 1-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butanoyl]cyclopentane-1-carboxylate
CID 118309769

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate (CID 69099777) is ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(CCNCCCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate?
The InChIKey is CQZXXLOYMHNUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-26-22(25)23(2,3)27-21-14-12-20(13-15-21)16-18-24-17-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-15,24H,4,8,11,16-18H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate has a molecular weight of 369.51 g/mol, XLogP of 4.17, 11 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-(3-phenylpropylamino)ethyl]phenoxy]propanoate is sourced from PubChem (CID 69099777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).