methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate

C14H20N2O4 — CID 60782524

IUPACmethyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C14H20N2O4/c1-19-14(18)3-2-8-16-9-11-4-6-12(7-5-11)20-10-13(15)17/h4-7,16H,2-3,8-10H2,1H3,(H2,15,17)
InChIKeyRKUVTLWVWVUFLB-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.59
Rot. Bonds9

About methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate

methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate (PubChem CID 60782524) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate
PubChem CID60782524
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C14H20N2O4/c1-19-14(18)3-2-8-16-9-11-4-6-12(7-5-11)20-10-13(15)17/h4-7,16H,2-3,8-10H2,1H3,(H2,15,17)
InChIKeyRKUVTLWVWVUFLB-UHFFFAOYSA-N
XLogP0.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.59
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

4-[(4-ethoxyphenyl)methylamino]butanamide
CID 60863018
2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]ethyl carbamate
CID 83211507
5-[(4-butoxyphenyl)methylamino]pentanamide
CID 106233532
methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate
CID 54917794
2-[4-[(2,2-dimethylpropylamino)methyl]phenoxy]acetamide
CID 61166013
methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
CID 106484765
2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide
CID 64547110
2-[4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]acetamide
CID 115592036
2-[4-[(2,3-dimethylbutylamino)methyl]phenoxy]acetamide
CID 64568674
2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]-N-propylacetamide
CID 43401621
2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid
CID 102535651
2-[4-[[(2-hydroxy-3-methylbutyl)amino]methyl]phenoxy]acetamide
CID 115630578

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate?
The IUPAC name of methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate (CID 60782524) is methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate.
What is the SMILES notation for methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate?
The canonical SMILES for methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate is COC(=O)CCCNCc1ccc(OCC(N)=O)cc1.
What is the InChIKey of methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate?
The InChIKey is RKUVTLWVWVUFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-14(18)3-2-8-16-9-11-4-6-12(7-5-11)20-10-13(15)17/h4-7,16H,2-3,8-10H2,1H3,(H2,15,17).
What are the key properties of methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate?
methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate has a molecular weight of 280.32 g/mol, XLogP of 0.59, 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-amino-2-oxoethoxy)phenyl]methylamino]butanoate is sourced from PubChem (CID 60782524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).