N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide

C13H16N2O3 — CID 113358258

IUPACN-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H16N2O3/c1-3-15(8-9(2)7-14)13(18)10-4-5-11(16)12(17)6-10/h4-6,9,16-17H,3,8H2,1-2H3
InChIKeyDQOYPADQDCJPCT-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.72
Rot. Bonds4

About N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide

N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide (PubChem CID 113358258) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
PubChem CID113358258
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H16N2O3/c1-3-15(8-9(2)7-14)13(18)10-4-5-11(16)12(17)6-10/h4-6,9,16-17H,3,8H2,1-2H3
InChIKeyDQOYPADQDCJPCT-UHFFFAOYSA-N
XLogP1.72
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
6-bromo-N-(2-cyanopropyl)-N-ethylnaphthalene-2-carboxamide
CID 115283254
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 103841866
N-(2-cyanopropyl)-N-ethyl-5-hydroxypyridine-3-carboxamide
CID 63861022
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
N-(2-cyanopropyl)-N-ethyl-3-methyl-4-(methylamino)benzamide
CID 63213768
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methoxybenzamide
CID 104782607
N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94649673
N-(2-cyanopropyl)-N-ethyl-4-hydrazinylbenzamide
CID 62248085
N-[(2S)-2-cyanopropyl]-N-ethyl-4-(trifluoromethoxy)benzamide
CID 94810071
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide?
The IUPAC name of N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide (CID 113358258) is N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide?
The canonical SMILES for N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide is CCN(CC(C)C#N)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide?
The InChIKey is DQOYPADQDCJPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-15(8-9(2)7-14)13(18)10-4-5-11(16)12(17)6-10/h4-6,9,16-17H,3,8H2,1-2H3.
What are the key properties of N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide?
N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide has a molecular weight of 248.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide is sourced from PubChem (CID 113358258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).