(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone

C19H25NO4 — CID 97155685

IUPAC(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCCOC[C@H]1CCN(C(=O)c2oc3cc(OC)ccc3c2C)C1
InChIInChI=1S/C19H25NO4/c1-4-9-23-12-14-7-8-20(11-14)19(21)18-13(2)16-6-5-15(22-3)10-17(16)24-18/h5-6,10,14H,4,7-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyHLOHGADMLIUAQC-AWEZNQCLSA-N
MW331.41 g/mol
LogP3.64
Rot. Bonds6

About (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone

(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 97155685) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID97155685
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCCOC[C@H]1CCN(C(=O)c2oc3cc(OC)ccc3c2C)C1
InChIInChI=1S/C19H25NO4/c1-4-9-23-12-14-7-8-20(11-14)19(21)18-13(2)16-6-5-15(22-3)10-17(16)24-18/h5-6,10,14H,4,7-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyHLOHGADMLIUAQC-AWEZNQCLSA-N
XLogP3.64
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 70754964
(6-methoxy-3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 70738903
N-[[(3R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]butanamide
CID 52513590
[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 97142415
(6-methoxy-3-phenyl-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 86878769
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119487178
(4-aminopiperidin-1-yl)-(6-methoxy-3-phenyl-1-benzofuran-2-yl)methanone
CID 119374183
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 154910933
1-ethyl-6-methyl-3-[(3R)-3-(propoxymethyl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 126448084
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35181036
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 70724076

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone (CID 97155685) is (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone is CCCOC[C@H]1CCN(C(=O)c2oc3cc(OC)ccc3c2C)C1.
What is the InChIKey of (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is HLOHGADMLIUAQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-9-23-12-14-7-8-20(11-14)19(21)18-13(2)16-6-5-15(22-3)10-17(16)24-18/h5-6,10,14H,4,7-9,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone?
(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 331.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97155685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).