2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate

C13H16N2O3 — CID 118056637

IUPAC2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H16N2O3/c1-9(2)13(17)18-8-7-15-12(16)10-3-5-11(14)6-4-10/h3-6H,1,7-8,14H2,2H3,(H,15,16)
InChIKeyNMRIQCOTDXBLPB-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.12
Rot. Bonds5

About 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate

2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate (PubChem CID 118056637) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate
PubChem CID118056637
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H16N2O3/c1-9(2)13(17)18-8-7-15-12(16)10-3-5-11(14)6-4-10/h3-6H,1,7-8,14H2,2H3,(H,15,16)
InChIKeyNMRIQCOTDXBLPB-UHFFFAOYSA-N
XLogP1.12
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)-N-(2-methoxyethyl)benzamide
CID 91665664
4-amino-N-(2-butoxyethyl)benzamide
CID 61171616
2-[(4-aminobenzoyl)-methylamino]ethyl 2-methylprop-2-enoate
CID 142015863
4-amino-N-[2-[2-[2-[2-(3-oxobutylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 156883008
tert-butyl N-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 102393692
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
CID 18668282
6-[[4-(4-cyanophenyl)benzoyl]amino]hexyl 2-methylprop-2-enoate
CID 171768625
2-[[3-(ethoxycarbonylamino)benzoyl]amino]ethyl 2-methylprop-2-enoate
CID 163975563
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
4-amino-N-[2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]ethyl]benzamide
CID 90278399
4-amino-N-(2-hydroxyethyl)benzamide;ethane;molecular hydrogen
CID 156799285
2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyl 2-methylprop-2-enoate
CID 118056664

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate (CID 118056637) is 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)c1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is NMRIQCOTDXBLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(2)13(17)18-8-7-15-12(16)10-3-5-11(14)6-4-10/h3-6H,1,7-8,14H2,2H3,(H,15,16).
What are the key properties of 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate?
2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118056637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).