methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate

C13H18N2O3 — CID 61274710

IUPACmethyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H18N2O3/c1-18-13(17)3-2-8-15-12(16)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9,14H2,1H3,(H,15,16)
InChIKeyJMRKRAAYGUDQIH-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.88
Rot. Bonds6

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

methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate (PubChem CID 61274710) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
PubChem CID61274710
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H18N2O3/c1-18-13(17)3-2-8-15-12(16)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9,14H2,1H3,(H,15,16)
InChIKeyJMRKRAAYGUDQIH-UHFFFAOYSA-N
XLogP0.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride
CID 119701299
2-(4-aminophenyl)-N-heptylacetamide
CID 54795787
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
2-(4-aminophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119855399
N-(2-aminoethyl)-2-(4-aminophenyl)acetamide
CID 55032139
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
2-(4-aminophenyl)-N-[3-(4-propan-2-ylphenyl)propyl]acetamide
CID 119781845
methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
CID 63591392
methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
CID 106484765
N-[3-(4-aminophenyl)propyl]-2-(4-chlorophenyl)acetamide
CID 39426671
methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate (CID 61274710) is methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)Cc1ccc(N)cc1.
What is the InChIKey of methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate?
The InChIKey is JMRKRAAYGUDQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-13(17)3-2-8-15-12(16)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9,14H2,1H3,(H,15,16).
What are the key properties of methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate?
methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate has a molecular weight of 250.30 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate is sourced from PubChem (CID 61274710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).