(5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone

C18H20N2O3 — CID 86862268

IUPAC(5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2oc3ccc(OC)cc3c2C)CC1
InChIInChI=1S/C18H20N2O3/c1-4-7-19-8-10-20(11-9-19)18(21)17-13(2)15-12-14(22-3)5-6-16(15)23-17/h1,5-6,12H,7-11H2,2-3H3
InChIKeyULRXOJNVVKLREO-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.14
Rot. Bonds3

About (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone

(5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 86862268) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID86862268
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2oc3ccc(OC)cc3c2C)CC1
InChIInChI=1S/C18H20N2O3/c1-4-7-19-8-10-20(11-9-19)18(21)17-13(2)15-12-14(22-3)5-6-16(15)23-17/h1,5-6,12H,7-11H2,2-3H3
InChIKeyULRXOJNVVKLREO-UHFFFAOYSA-N
XLogP2.14
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethoxyphenyl)-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 55904204
2-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 8810643
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077186
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 9077758
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8968308
[4-(2-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 51155040
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 2664104
(3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone
CID 55956890
N-[[(3R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]butanamide
CID 52513590
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 8502430
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 8502431
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 55389652

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 86862268) is (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2oc3ccc(OC)cc3c2C)CC1.
What is the InChIKey of (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is ULRXOJNVVKLREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-4-7-19-8-10-20(11-9-19)18(21)17-13(2)15-12-14(22-3)5-6-16(15)23-17/h1,5-6,12H,7-11H2,2-3H3.
What are the key properties of (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
(5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 312.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 86862268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).