methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate

C15H22N2O4 — CID 119787949

IUPACmethyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate
SMILESCNCC(=O)NCc1ccc(OCCCC(=O)OC)cc1
InChIInChI=1S/C15H22N2O4/c1-16-11-14(18)17-10-12-5-7-13(8-6-12)21-9-3-4-15(19)20-2/h5-8,16H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyIAMACMXUEPRKAQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.85
Rot. Bonds9

About methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate

methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate (PubChem CID 119787949) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate
PubChem CID119787949
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate
SMILESCNCC(=O)NCc1ccc(OCCCC(=O)OC)cc1
InChIInChI=1S/C15H22N2O4/c1-16-11-14(18)17-10-12-5-7-13(8-6-12)21-9-3-4-15(19)20-2/h5-8,16H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyIAMACMXUEPRKAQ-UHFFFAOYSA-N
XLogP0.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-(methylamino)acetamide
CID 119773408
methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate
CID 111337634
N-[(4-ethoxyphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119714333
methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide
CID 111337633
2-(methylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119701626
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-methyl-4-[4-(methylaminomethyl)phenoxy]butanamide
CID 63892447
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 4-[4-[[(4-methoxypiperidine-4-carbonyl)amino]methyl]phenoxy]butanoate
CID 119787961
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(methylamino)acetamide
CID 61260109
methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate
CID 176892869

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate (CID 119787949) is methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate is CNCC(=O)NCc1ccc(OCCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate?
The InChIKey is IAMACMXUEPRKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-16-11-14(18)17-10-12-5-7-13(8-6-12)21-9-3-4-15(19)20-2/h5-8,16H,3-4,9-11H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate?
methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate has a molecular weight of 294.35 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate is sourced from PubChem (CID 119787949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).