4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide

C13H17N3O3 — CID 107075274

IUPAC4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC#N)C(=O)c1ccc(N)c(O)c1
InChIInChI=1S/C13H17N3O3/c1-19-8-7-16(6-2-5-14)13(18)10-3-4-11(15)12(17)9-10/h3-4,9,17H,2,6-8,15H2,1H3
InChIKeyMMTKKMGIMQHLKX-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.98
Rot. Bonds6

About 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide

4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide (PubChem CID 107075274) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
PubChem CID107075274
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC#N)C(=O)c1ccc(N)c(O)c1
InChIInChI=1S/C13H17N3O3/c1-19-8-7-16(6-2-5-14)13(18)10-3-4-11(15)12(17)9-10/h3-4,9,17H,2,6-8,15H2,1H3
InChIKeyMMTKKMGIMQHLKX-UHFFFAOYSA-N
XLogP0.98
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-hydroxy-N,N-bis(2-methoxyethyl)benzamide
CID 107074165
4-amino-N-ethyl-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 107074866
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methylpropyl)benzamide
CID 107074624
N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
CID 103725271
3-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methoxyethyl)benzamide
CID 71869269
4-bromo-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 63237307
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
CID 63286904
4-amino-3-hydroxy-N,N-dipropylbenzamide
CID 22411148
N-(2-cyanoethyl)-N-(2-methoxyethyl)-1H-indazole-6-carboxamide
CID 63286734
N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 63237168
N-(2-cyanoethyl)-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 63978805
N-(2-cyanoethyl)-2,4-difluoro-6-hydroxy-N-(2-methoxyethyl)benzamide
CID 71980637

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide (CID 107075274) is 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide is COCCN(CCC#N)C(=O)c1ccc(N)c(O)c1.
What is the InChIKey of 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide?
The InChIKey is MMTKKMGIMQHLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-8-7-16(6-2-5-14)13(18)10-3-4-11(15)12(17)9-10/h3-4,9,17H,2,6-8,15H2,1H3.
What are the key properties of 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide?
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide has a molecular weight of 263.30 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 107075274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).