(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone

C21H24ClNO3 — CID 25298707

IUPAC(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCCOc1cccc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c1O
InChIInChI=1S/C21H24ClNO3/c1-2-26-19-10-4-7-17(21(19)25)14-23-11-5-8-16(13-23)20(24)15-6-3-9-18(22)12-15/h3-4,6-7,9-10,12,16,25H,2,5,8,11,13-14H2,1H3/t16-/m0/s1
InChIKeyFVLYQEMLFKRDHT-INIZCTEOSA-N
MW373.88 g/mol
LogP4.54
Rot. Bonds6

About (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone

(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone (PubChem CID 25298707) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
PubChem CID25298707
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCCOc1cccc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c1O
InChIInChI=1S/C21H24ClNO3/c1-2-26-19-10-4-7-17(21(19)25)14-23-11-5-8-16(13-23)20(24)15-6-3-9-18(22)12-15/h3-4,6-7,9-10,12,16,25H,2,5,8,11,13-14H2,1H3/t16-/m0/s1
InChIKeyFVLYQEMLFKRDHT-INIZCTEOSA-N
XLogP4.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 25455195
(3-chlorophenyl)-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45240140
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone
CID 26328496
1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 103881491
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 42096737
2-[(3-aminopiperidin-1-yl)methyl]-6-ethoxyphenol
CID 61296269
(4-chlorophenyl)-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42361324
(3-chlorophenyl)-[1-(2-hydroxyethyl)piperidin-3-yl]methanone
CID 126462062

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone (CID 25298707) is (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone is CCOc1cccc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c1O.
What is the InChIKey of (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is FVLYQEMLFKRDHT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-2-26-19-10-4-7-17(21(19)25)14-23-11-5-8-16(13-23)20(24)15-6-3-9-18(22)12-15/h3-4,6-7,9-10,12,16,25H,2,5,8,11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone?
(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 373.88 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25298707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).