3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide

C15H22N2O4 — CID 88636335

IUPAC3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide
SMILESCCN1CCC[C@H]1Cc1cc(O)c(OC)c(C(N)=O)c1O
InChIInChI=1S/C15H22N2O4/c1-3-17-6-4-5-10(17)7-9-8-11(18)14(21-2)12(13(9)19)15(16)20/h8,10,18-19H,3-7H2,1-2H3,(H2,16,20)/t10-/m0/s1
InChIKeyKMMYIBKBFIOVRW-JTQLQIEISA-N
MW294.35 g/mol
LogP1.23
Rot. Bonds5

About 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide

3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide (PubChem CID 88636335) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide.

Molecular Properties

Compound Name3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide
PubChem CID88636335
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide
SMILESCCN1CCC[C@H]1Cc1cc(O)c(OC)c(C(N)=O)c1O
InChIInChI=1S/C15H22N2O4/c1-3-17-6-4-5-10(17)7-9-8-11(18)14(21-2)12(13(9)19)15(16)20/h8,10,18-19H,3-7H2,1-2H3,(H2,16,20)/t10-/m0/s1
InChIKeyKMMYIBKBFIOVRW-JTQLQIEISA-N
XLogP1.23
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide?
The IUPAC name of 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide (CID 88636335) is 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide.
What is the SMILES notation for 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide?
The canonical SMILES for 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide is CCN1CCC[C@H]1Cc1cc(O)c(OC)c(C(N)=O)c1O.
What is the InChIKey of 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide?
The InChIKey is KMMYIBKBFIOVRW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-17-6-4-5-10(17)7-9-8-11(18)14(21-2)12(13(9)19)15(16)20/h8,10,18-19H,3-7H2,1-2H3,(H2,16,20)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide?
3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide has a molecular weight of 294.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide is sourced from PubChem (CID 88636335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).