ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide

C12H19NO3 — CID 144926311

IUPACethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide
SMILESCC.CCN(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO3.C2H6/c1-3-11(2)10(14)7-4-5-8(12)9(13)6-7;1-2/h4-6,12-13H,3H2,1-2H3;1-2H3
InChIKeyKOHBFRCVOWZINB-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.22
Rot. Bonds2

About ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide

ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide (PubChem CID 144926311) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound Nameethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide
PubChem CID144926311
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide
SMILESCC.CCN(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO3.C2H6/c1-3-11(2)10(14)7-4-5-8(12)9(13)6-7;1-2/h4-6,12-13H,3H2,1-2H3;1-2H3
InChIKeyKOHBFRCVOWZINB-UHFFFAOYSA-N
XLogP2.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide
CID 103956449
ethane;3-N-ethyl-1-N,1-N,3-N-trimethylbenzene-1,3-dicarboxamide
CID 170603252
3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 103956182
N-[3-(dimethylamino)propyl]-N-ethyl-3,4-dihydroxybenzamide
CID 102978865
N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide
CID 107728488
N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide
CID 103955411
3,4-dihydroxy-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 103957226
N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107727840
N-ethyl-3,4-dihydroxy-N-pyridin-4-ylbenzamide
CID 103957153
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
3-chloro-4-hydroxy-N-methyl-N-propylbenzamide
CID 43271538
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,4-dihydroxy-N-methylbenzamide
CID 107728901

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide?
The IUPAC name of ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide (CID 144926311) is ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide is CC.CCN(C)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide?
The InChIKey is KOHBFRCVOWZINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C2H6/c1-3-11(2)10(14)7-4-5-8(12)9(13)6-7;1-2/h4-6,12-13H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide?
ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide has a molecular weight of 225.29 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 144926311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).