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

C14H20N2O4 — CID 65068126

IUPAC4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C14H20N2O4/c1-16(8-2-3-14(18)19)9-11-4-6-12(7-5-11)20-10-13(15)17/h4-7H,2-3,8-10H2,1H3,(H2,15,17)(H,18,19)
InChIKeyZUKOENCTAVUPOR-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.85
Rot. Bonds9

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

4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid (PubChem CID 65068126) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid
PubChem CID65068126
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C14H20N2O4/c1-16(8-2-3-14(18)19)9-11-4-6-12(7-5-11)20-10-13(15)17/h4-7H,2-3,8-10H2,1H3,(H2,15,17)(H,18,19)
InChIKeyZUKOENCTAVUPOR-UHFFFAOYSA-N
XLogP0.85
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-aminoethyl(methyl)amino]methyl]phenoxy]acetamide
CID 62682748
4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-(2-methoxyethyl)amino]acetic acid
CID 65067251
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-butan-2-ylamino]acetic acid
CID 65057445
4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
CID 61420617
3-[methyl-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propanoic acid
CID 119911946
N'-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]butanimidamide
CID 61420527
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid?
The IUPAC name of 4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid (CID 65068126) is 4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1ccc(OCC(N)=O)cc1.
What is the InChIKey of 4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid?
The InChIKey is ZUKOENCTAVUPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-16(8-2-3-14(18)19)9-11-4-6-12(7-5-11)20-10-13(15)17/h4-7H,2-3,8-10H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid?
4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid is sourced from PubChem (CID 65068126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).