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

C13H16N2O3 — CID 114343549

IUPACN-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide
SMILESCCN(CC(C)C#N)C(=O)c1cccc(O)c1O
InChIInChI=1S/C13H16N2O3/c1-3-15(8-9(2)7-14)13(18)10-5-4-6-11(16)12(10)17/h4-6,9,16-17H,3,8H2,1-2H3
InChIKeyOTRLZBGMQYHANF-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.72
Rot. Bonds4

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

N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide (PubChem CID 114343549) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide
PubChem CID114343549
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide
SMILESCCN(CC(C)C#N)C(=O)c1cccc(O)c1O
InChIInChI=1S/C13H16N2O3/c1-3-15(8-9(2)7-14)13(18)10-5-4-6-11(16)12(10)17/h4-6,9,16-17H,3,8H2,1-2H3
InChIKeyOTRLZBGMQYHANF-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

N,N-diethyl-2,3-dihydroxybenzamide
CID 15178612
4-chloro-N-(2-cyanopropyl)-N-ethyl-2-hydroxybenzamide
CID 54988577
2-amino-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide
CID 62186486
2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide
CID 113255171
N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
CID 113358258
4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 61110331
N-(2-cyanopropyl)-N-ethyl-2-hydrazinylpyridine-3-carboxamide
CID 62247908
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
N-[(2R)-2-cyanopropyl]-N-ethyl-2-(2-methoxyethoxy)pyridine-3-carboxamide
CID 95276539
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
N-ethyl-2,3-dihydroxy-N-propan-2-ylbenzamide
CID 114343923
5-chloro-N-[(2R)-2-cyanopropyl]-N-ethylquinoline-8-carboxamide
CID 95281732

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide?
The IUPAC name of N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide (CID 114343549) is N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide?
The canonical SMILES for N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide is CCN(CC(C)C#N)C(=O)c1cccc(O)c1O.
What is the InChIKey of N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide?
The InChIKey is OTRLZBGMQYHANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-15(8-9(2)7-14)13(18)10-5-4-6-11(16)12(10)17/h4-6,9,16-17H,3,8H2,1-2H3.
What are the key properties of N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide?
N-(2-cyanopropyl)-N-ethyl-2,3-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-2,3-dihydroxybenzamide is sourced from PubChem (CID 114343549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).