3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol

C16H22NO4+ — CID 7047432

IUPAC3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol
SMILESCc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1[C@H](C)O
InChIInChI=1S/C16H21NO4/c1-10(18)15-11(2)21-14-4-3-13(19)12(16(14)15)9-17-5-7-20-8-6-17/h3-4,10,18-19H,5-9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyBNHAMFHGPKZTNM-JTQLQIEISA-O
MW292.36 g/mol
LogP0.92
Rot. Bonds3

About 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol

3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol (PubChem CID 7047432) has the molecular formula C16H22NO4+ and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol.

Molecular Properties

Compound Name3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol
PubChem CID7047432
Molecular FormulaC16H22NO4+
Molecular Weight292.36 g/mol
Exact Mass292.15
IUPAC Name3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol
SMILESCc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1[C@H](C)O
InChIInChI=1S/C16H21NO4/c1-10(18)15-11(2)21-14-4-3-13(19)12(16(14)15)9-17-5-7-20-8-6-17/h3-4,10,18-19H,5-9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyBNHAMFHGPKZTNM-JTQLQIEISA-O
XLogP0.92
TPSA67.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol?
The IUPAC name of 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol (CID 7047432) is 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol.
What is the SMILES notation for 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol?
The canonical SMILES for 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol is Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1[C@H](C)O.
What is the InChIKey of 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol?
The InChIKey is BNHAMFHGPKZTNM-JTQLQIEISA-O. The full InChI is InChI=1S/C16H21NO4/c1-10(18)15-11(2)21-14-4-3-13(19)12(16(14)15)9-17-5-7-20-8-6-17/h3-4,10,18-19H,5-9H2,1-2H3/p+1/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol?
3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol has a molecular weight of 292.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol is sourced from PubChem (CID 7047432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).