2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid

C15H19N3O3 — CID 104548748

IUPAC2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C15H19N3O3/c1-18(11-14(19)17-9-4-8-16)10-7-12-5-2-3-6-13(12)15(20)21/h2-3,5-6H,4,7,9-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyZXBCSKNUIVBNHQ-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.89
Rot. Bonds8

About 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid

2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid (PubChem CID 104548748) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid
PubChem CID104548748
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C15H19N3O3/c1-18(11-14(19)17-9-4-8-16)10-7-12-5-2-3-6-13(12)15(20)21/h2-3,5-6H,4,7,9-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyZXBCSKNUIVBNHQ-UHFFFAOYSA-N
XLogP0.89
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]ethyl]benzoic acid
CID 104548635
N-(2-cyanoethyl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 18124298
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442289
2-[2-(2-aminophenyl)ethyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 62495396
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide
CID 113425664
N-(2-cyanoethyl)-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetamide
CID 18124582
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
CID 60839580
N-(2-cyanoethyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 18124296

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid (CID 104548748) is 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)CC(=O)NCCC#N.
What is the InChIKey of 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid?
The InChIKey is ZXBCSKNUIVBNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-18(11-14(19)17-9-4-8-16)10-7-12-5-2-3-6-13(12)15(20)21/h2-3,5-6H,4,7,9-11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid?
2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid has a molecular weight of 289.34 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).