(E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol

C15H21ClN2O — CID 67804565

IUPAC(E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol
SMILESO/C(=C/Cc1cc(CN2CCCCC2)ccn1)CCl
InChIInChI=1S/C15H21ClN2O/c16-11-15(19)5-4-14-10-13(6-7-17-14)12-18-8-2-1-3-9-18/h5-7,10,19H,1-4,8-9,11-12H2/b15-5+
InChIKeyXLYIJKMSVPCMEO-PJQLUOCWSA-N
MW280.80 g/mol
LogP3.29
Rot. Bonds5

About (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol

(E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol (PubChem CID 67804565) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol.

Molecular Properties

Compound Name(E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol
PubChem CID67804565
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name(E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol
SMILESO/C(=C/Cc1cc(CN2CCCCC2)ccn1)CCl
InChIInChI=1S/C15H21ClN2O/c16-11-15(19)5-4-14-10-13(6-7-17-14)12-18-8-2-1-3-9-18/h5-7,10,19H,1-4,8-9,11-12H2/b15-5+
InChIKeyXLYIJKMSVPCMEO-PJQLUOCWSA-N
XLogP3.29
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol
CID 67867548
2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 18915901
2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 19963688
2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 22154787
tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate
CID 19963698
4-(azocan-1-ylmethyl)pyridine-2-carboximidamide
CID 63880856
4-chloro-6-(piperidin-1-ylmethyl)quinoline
CID 138974871
[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]methanamine
CID 63887071
4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]butan-1-ol
CID 15228214
1-benzylazepane
CID 10954328
2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide
CID 67867190
2-(azepan-1-ylmethyl)pyridin-4-amine
CID 79244961

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol?
The IUPAC name of (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol (CID 67804565) is (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol.
What is the SMILES notation for (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol?
The canonical SMILES for (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol is O/C(=C/Cc1cc(CN2CCCCC2)ccn1)CCl.
What is the InChIKey of (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol?
The InChIKey is XLYIJKMSVPCMEO-PJQLUOCWSA-N. The full InChI is InChI=1S/C15H21ClN2O/c16-11-15(19)5-4-14-10-13(6-7-17-14)12-18-8-2-1-3-9-18/h5-7,10,19H,1-4,8-9,11-12H2/b15-5+.
What are the key properties of (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol?
(E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol has a molecular weight of 280.80 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol is sourced from PubChem (CID 67804565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).