[4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate

C16H24N4O4 — CID 59422071

IUPAC[4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate
SMILESNCCNC(=O)C(CCOC(=O)c1ccccc1)C(=O)NCCN
InChIInChI=1S/C16H24N4O4/c17-7-9-19-14(21)13(15(22)20-10-8-18)6-11-24-16(23)12-4-2-1-3-5-12/h1-5,13H,6-11,17-18H2,(H,19,21)(H,20,22)
InChIKeyKNWFMHQRPUTOLE-UHFFFAOYSA-N
MW336.39 g/mol
LogP-1.00
Rot. Bonds10

About [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate

[4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate (PubChem CID 59422071) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate.

Molecular Properties

Compound Name[4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate
PubChem CID59422071
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name[4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate
SMILESNCCNC(=O)C(CCOC(=O)c1ccccc1)C(=O)NCCN
InChIInChI=1S/C16H24N4O4/c17-7-9-19-14(21)13(15(22)20-10-8-18)6-11-24-16(23)12-4-2-1-3-5-12/h1-5,13H,6-11,17-18H2,(H,19,21)(H,20,22)
InChIKeyKNWFMHQRPUTOLE-UHFFFAOYSA-N
XLogP-1.00
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-benzamidobutyl benzoate
CID 151154190
2-(methylamino)ethyl benzoate
CID 158644589
3-aminopropyl benzoate;ethane
CID 144783067
N-(2-aminoethyl)benzamide;ethane
CID 143976252
[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
CID 23253601
(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate
CID 102488196
2-benzoyloxyethyl benzoate;ethene
CID 67969171
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
3-propan-2-yloxypentyl benzoate
CID 174507788
azane;2-methoxyethyl benzoate
CID 174560204

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate?
The IUPAC name of [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate (CID 59422071) is [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate.
What is the SMILES notation for [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate?
The canonical SMILES for [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate is NCCNC(=O)C(CCOC(=O)c1ccccc1)C(=O)NCCN.
What is the InChIKey of [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate?
The InChIKey is KNWFMHQRPUTOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c17-7-9-19-14(21)13(15(22)20-10-8-18)6-11-24-16(23)12-4-2-1-3-5-12/h1-5,13H,6-11,17-18H2,(H,19,21)(H,20,22).
What are the key properties of [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate?
[4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate has a molecular weight of 336.39 g/mol, XLogP of -1.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate is sourced from PubChem (CID 59422071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).