[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone

C23H26ClNO3 — CID 25369962

IUPAC[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1cccc(C(=O)N2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C23H26ClNO3/c1-2-12-28-21-9-4-7-19(14-21)22(27)25-11-5-10-23(16-25,17-26)15-18-6-3-8-20(24)13-18/h2-4,6-9,13-14,26H,1,5,10-12,15-17H2/t23-/m1/s1
InChIKeyGZEVVLVGKLCARX-HSZRJFAPSA-N
MW399.92 g/mol
LogP4.36
Rot. Bonds7

About [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone

[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone (PubChem CID 25369962) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
PubChem CID25369962
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1cccc(C(=O)N2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C23H26ClNO3/c1-2-12-28-21-9-4-7-19(14-21)22(27)25-11-5-10-23(16-25,17-26)15-18-6-3-8-20(24)13-18/h2-4,6-9,13-14,26H,1,5,10-12,15-17H2/t23-/m1/s1
InChIKeyGZEVVLVGKLCARX-HSZRJFAPSA-N
XLogP4.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 42595878
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407336
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 56702900
2-(3-chlorophenyl)-1-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 26407540
1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 45228793
(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 72905035
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
(5R)-7-propan-2-yl-2-(3-prop-2-enoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97148863
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 45185678
(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 131950145
[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 156607304
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The IUPAC name of [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone (CID 25369962) is [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone is C=CCOc1cccc(C(=O)N2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)c1.
What is the InChIKey of [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The InChIKey is GZEVVLVGKLCARX-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-2-12-28-21-9-4-7-19(14-21)22(27)25-11-5-10-23(16-25,17-26)15-18-6-3-8-20(24)13-18/h2-4,6-9,13-14,26H,1,5,10-12,15-17H2/t23-/m1/s1.
What are the key properties of [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone has a molecular weight of 399.92 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 25369962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).