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

C21H24ClNO3 — CID 25455195

IUPAC(4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCCOc1cccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c1O
InChIInChI=1S/C21H24ClNO3/c1-2-26-19-7-3-5-17(21(19)25)14-23-12-4-6-16(13-23)20(24)15-8-10-18(22)11-9-15/h3,5,7-11,16,25H,2,4,6,12-14H2,1H3/t16-/m0/s1
InChIKeyQMHPKDVWTHFUTR-INIZCTEOSA-N
MW373.88 g/mol
LogP4.54
Rot. Bonds6

About (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone

(4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone (PubChem CID 25455195) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
PubChem CID25455195
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name(4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCCOc1cccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c1O
InChIInChI=1S/C21H24ClNO3/c1-2-26-19-7-3-5-17(21(19)25)14-23-12-4-6-16(13-23)20(24)15-8-10-18(22)11-9-15/h3,5,7-11,16,25H,2,4,6,12-14H2,1H3/t16-/m0/s1
InChIKeyQMHPKDVWTHFUTR-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

(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 25298707
(4-chlorophenyl)-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42361324
1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 103881491
2-[(3-aminopiperidin-1-yl)methyl]-6-ethoxyphenol
CID 61296269
(3-chlorophenyl)-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45240140
(4-chlorophenyl)-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723667
2-ethoxy-6-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenol
CID 82966226
(4-chlorophenyl)-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45225429
2-ethoxy-6-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]phenol
CID 45167838
2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol
CID 45241710
(3R)-1-[(2-chlorophenyl)methyl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 94023565
(4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone
CID 25460911

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone (CID 25455195) is (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone is CCOc1cccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c1O.
What is the InChIKey of (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is QMHPKDVWTHFUTR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-2-26-19-7-3-5-17(21(19)25)14-23-12-4-6-16(13-23)20(24)15-8-10-18(22)11-9-15/h3,5,7-11,16,25H,2,4,6,12-14H2,1H3/t16-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone?
(4-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 (4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25455195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).