1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C23H29NO3 — CID 78321289

IUPAC1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1OCC
InChIInChI=1S/C23H29NO3/c1-3-25-21-10-9-18(15-22(21)26-4-2)16-24-13-11-23(12-14-24)20-8-6-5-7-19(20)17-27-23/h5-10,15H,3-4,11-14,16-17H2,1-2H3
InChIKeyHKNXUXYAZRVEPE-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.51
Rot. Bonds6

About 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 78321289) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID78321289
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1OCC
InChIInChI=1S/C23H29NO3/c1-3-25-21-10-9-18(15-22(21)26-4-2)16-24-13-11-23(12-14-24)20-8-6-5-7-19(20)17-27-23/h5-10,15H,3-4,11-14,16-17H2,1-2H3
InChIKeyHKNXUXYAZRVEPE-UHFFFAOYSA-N
XLogP4.51
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(-)-Tetrahydropalmatine
CID 72301
(+-)-Tetrahydroberberine
CID 34458
Dihydroberberine
CID 10217
Drotaverine
CID 1712095
Laudanosine
CID 73397
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 27694
(+-)-Laudanosine
CID 15548
(S)-Canadine
CID 21171
Rotundine
CID 5417
Erysodine
CID 169017
N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine
CID 9841596
(+)-Corydaline
CID 101301

Frequently Asked Questions

What is the IUPAC name of 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 78321289) is 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is CCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1OCC.
What is the InChIKey of 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is HKNXUXYAZRVEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-3-25-21-10-9-18(15-22(21)26-4-2)16-24-13-11-23(12-14-24)20-8-6-5-7-19(20)17-27-23/h5-10,15H,3-4,11-14,16-17H2,1-2H3.
What are the key properties of 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 367.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 78321289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).