(1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol

C18H25NO2 — CID 7310794

IUPAC(1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol
SMILESCC[C@@](C)(O)/C=C1/Oc2ccccc2[C@@H]1N1CCCCC1
InChIInChI=1S/C18H25NO2/c1-3-18(2,20)13-16-17(19-11-7-4-8-12-19)14-9-5-6-10-15(14)21-16/h5-6,9-10,13,17,20H,3-4,7-8,11-12H2,1-2H3/b16-13+/t17-,18+/m0/s1
InChIKeyCAERQMOSJKWWFL-SHJQCXLZSA-N
MW287.40 g/mol
LogP3.65
Rot. Bonds3

About (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol

(1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol (PubChem CID 7310794) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol.

Molecular Properties

Compound Name(1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol
PubChem CID7310794
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol
SMILESCC[C@@](C)(O)/C=C1/Oc2ccccc2[C@@H]1N1CCCCC1
InChIInChI=1S/C18H25NO2/c1-3-18(2,20)13-16-17(19-11-7-4-8-12-19)14-9-5-6-10-15(14)21-16/h5-6,9-10,13,17,20H,3-4,7-8,11-12H2,1-2H3/b16-13+/t17-,18+/m0/s1
InChIKeyCAERQMOSJKWWFL-SHJQCXLZSA-N
XLogP3.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol with MolForge

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Related Compounds

(1E)-2-methyl-1-(3-piperidin-1-yl-3H-1-benzofuran-2-ylidene)butan-2-ol
CID 5293868
(1E,2R)-2-methyl-1-[(3R)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol
CID 7310791
(5Z)-5-(3-piperidin-1-yl-3H-1-benzofuran-2-ylidene)pentan-1-ol
CID 135003757
(4Z)-4-(7-methoxy-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene)butan-2-ol
CID 135004473
3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 82187151
1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid
CID 65071597
1-(3H-1,2-benzodioxol-3-yl)piperidine
CID 174802317
1-[(E)-3-phenylprop-2-enyl]-4-(9H-xanthen-9-yl)piperazine
CID 15723913
N-methyl-1-(9H-xanthen-9-yl)pyrrolidin-3-amine
CID 115300061
1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]pyrrolidine
CID 125478085
2-phenyl-2-(9H-xanthen-9-yl)butanoic acid
CID 90692467
9-methyl-9H-xanthene;propane
CID 143256907

Frequently Asked Questions

What is the IUPAC name of (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol?
The IUPAC name of (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol (CID 7310794) is (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol.
What is the SMILES notation for (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol?
The canonical SMILES for (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol is CC[C@@](C)(O)/C=C1/Oc2ccccc2[C@@H]1N1CCCCC1.
What is the InChIKey of (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol?
The InChIKey is CAERQMOSJKWWFL-SHJQCXLZSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-18(2,20)13-16-17(19-11-7-4-8-12-19)14-9-5-6-10-15(14)21-16/h5-6,9-10,13,17,20H,3-4,7-8,11-12H2,1-2H3/b16-13+/t17-,18+/m0/s1.
What are the key properties of (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol?
(1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol has a molecular weight of 287.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]butan-2-ol is sourced from PubChem (CID 7310794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).