methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate

C30H36N2O5 — CID 118434905

IUPACmethyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIInChI=1S/C30H36N2O5/c1-22-26(11-7-12-28(22)24-9-5-4-6-10-24)21-37-27-15-14-25(20-31-16-17-32-23(2)33)29(19-27)36-18-8-13-30(34)35-3/h4-7,9-12,14-15,19,31H,8,13,16-18,20-21H2,1-3H3,(H,32,33)
InChIKeyZAIZIBBKNSGNJX-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.80
Rot. Bonds14

About methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate

methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate (PubChem CID 118434905) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
PubChem CID118434905
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Namemethyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIInChI=1S/C30H36N2O5/c1-22-26(11-7-12-28(22)24-9-5-4-6-10-24)21-37-27-15-14-25(20-31-16-17-32-23(2)33)29(19-27)36-18-8-13-30(34)35-3/h4-7,9-12,14-15,19,31H,8,13,16-18,20-21H2,1-3H3,(H,32,33)
InChIKeyZAIZIBBKNSGNJX-UHFFFAOYSA-N
XLogP4.80
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate with MolForge

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Related Compounds

2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid
CID 135369295
3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
CID 118455333
methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate
CID 139489829
N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 160950180
4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide
CID 163941886
N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434860
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide
CID 144947421
N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 159681435
1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea
CID 146240043
methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
CID 61269092
7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate?
The IUPAC name of methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate (CID 118434905) is methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate is COC(=O)CCCOc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O.
What is the InChIKey of methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate?
The InChIKey is ZAIZIBBKNSGNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-22-26(11-7-12-28(22)24-9-5-4-6-10-24)21-37-27-15-14-25(20-31-16-17-32-23(2)33)29(19-27)36-18-8-13-30(34)35-3/h4-7,9-12,14-15,19,31H,8,13,16-18,20-21H2,1-3H3,(H,32,33).
What are the key properties of methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate?
methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate has a molecular weight of 504.63 g/mol, XLogP of 4.80, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate is sourced from PubChem (CID 118434905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).