methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate

C14H20N2O3 — CID 104502315

IUPACmethyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C14H20N2O3/c1-10(11-4-6-12(15)7-5-11)8-13(17)16(2)9-14(18)19-3/h4-7,10H,8-9,15H2,1-3H3
InChIKeyZDHGGFQDZMRIBR-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate

methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate (PubChem CID 104502315) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate
PubChem CID104502315
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C14H20N2O3/c1-10(11-4-6-12(15)7-5-11)8-13(17)16(2)9-14(18)19-3/h4-7,10H,8-9,15H2,1-3H3
InChIKeyZDHGGFQDZMRIBR-UHFFFAOYSA-N
XLogP1.39
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-methylbutanamide
CID 104502632
3-(4-aminophenyl)-N-methyl-N-[2-(methylamino)ethyl]butanamide
CID 104502669
3-(4-aminophenyl)-N-(2,2-dimethylpropyl)-N-methylbutanamide
CID 104502518
3-(4-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylbutanamide
CID 104502633
3-(4-aminophenyl)-N-(5-hydroxypentyl)-N-methylbutanamide
CID 107199352
2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid
CID 104502627
3-(4-aminophenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylbutanamide
CID 104502770
3-(4-aminophenyl)-N,N-dipropylbutanamide
CID 104501970
methyl 2-[[2-(4-aminophenyl)-2-methylpropanoyl]-methylamino]acetate
CID 80556809
3-(4-aminophenyl)-N-methyl-N-(2-methylcyclohexyl)butanamide
CID 104502286
methyl 2-[[2-(5-amino-2-oxo-1-pyridinyl)acetyl]-methylamino]acetate
CID 55210676
3-(4-aminophenyl)-N-[2-(dimethylamino)-3-methylbutyl]butanamide
CID 104502419

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate?
The IUPAC name of methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate (CID 104502315) is methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate?
The canonical SMILES for methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate is COC(=O)CN(C)C(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate?
The InChIKey is ZDHGGFQDZMRIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(11-4-6-12(15)7-5-11)8-13(17)16(2)9-14(18)19-3/h4-7,10H,8-9,15H2,1-3H3.
What are the key properties of methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate?
methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate has a molecular weight of 264.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate is sourced from PubChem (CID 104502315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).