methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate

C14H20N2O4 — CID 119713738

IUPACmethyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate
SMILESCNCCCC(=O)Nc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C14H20N2O4/c1-15-8-4-7-13(17)16-11-5-3-6-12(9-11)20-10-14(18)19-2/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,16,17)
InChIKeyLQJKPQJASCOIOE-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.18
Rot. Bonds8

About methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate

methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate (PubChem CID 119713738) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate
PubChem CID119713738
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate
SMILESCNCCCC(=O)Nc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C14H20N2O4/c1-15-8-4-7-13(17)16-11-5-3-6-12(9-11)20-10-14(18)19-2/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,16,17)
InChIKeyLQJKPQJASCOIOE-UHFFFAOYSA-N
XLogP1.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.18
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-[3-[3-(dimethylamino)propoxy]phenyl]-4-(methylamino)butanamide
CID 119885809
methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate
CID 114028678
methyl 2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenoxy]acetate
CID 17341883
methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate
CID 114028677
methyl 2-[3-[(2-phenylacetyl)amino]phenoxy]acetate
CID 891990
methyl 2-[3-[[2-(2-methoxyethylamino)acetyl]amino]phenoxy]acetate
CID 119713774
2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid
CID 63771165
2-[3-(5-methoxypentanoylamino)phenoxy]acetic acid
CID 119224688
methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775526
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid
CID 63745885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate (CID 119713738) is methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate is CNCCCC(=O)Nc1cccc(OCC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate?
The InChIKey is LQJKPQJASCOIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-15-8-4-7-13(17)16-11-5-3-6-12(9-11)20-10-14(18)19-2/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate?
methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate has a molecular weight of 280.32 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate is sourced from PubChem (CID 119713738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).