azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone

C20H29ClN2O2 — CID 46536157

IUPACazepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(CC(O)c2ccc(Cl)cc2)CC1)N1CCCCCC1
InChIInChI=1S/C20H29ClN2O2/c21-18-7-5-16(6-8-18)19(24)15-22-13-9-17(10-14-22)20(25)23-11-3-1-2-4-12-23/h5-8,17,19,24H,1-4,9-15H2
InChIKeyPFEDQXVPSASXOV-UHFFFAOYSA-N
MW364.92 g/mol
LogP3.49
Rot. Bonds4

About azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone (PubChem CID 46536157) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
PubChem CID46536157
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Nameazepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(CC(O)c2ccc(Cl)cc2)CC1)N1CCCCCC1
InChIInChI=1S/C20H29ClN2O2/c21-18-7-5-16(6-8-18)19(24)15-22-13-9-17(10-14-22)20(25)23-11-3-1-2-4-12-23/h5-8,17,19,24H,1-4,9-15H2
InChIKeyPFEDQXVPSASXOV-UHFFFAOYSA-N
XLogP3.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-cyclopentylmethanone
CID 36882205
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-N-cyclohexylpiperidine-4-carboxamide
CID 95146791
azepan-1-yl-[1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
CID 110887653
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
(4-chlorophenyl)-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methanone
CID 110902032
4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide
CID 111116518
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837
[1-[(2R)-2-phenylpropyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883905
1-(4-chlorophenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 111118369
N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 86802689
ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 11066955
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone (CID 46536157) is azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone is O=C(C1CCN(CC(O)c2ccc(Cl)cc2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone?
The InChIKey is PFEDQXVPSASXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O2/c21-18-7-5-16(6-8-18)19(24)15-22-13-9-17(10-14-22)20(25)23-11-3-1-2-4-12-23/h5-8,17,19,24H,1-4,9-15H2.
What are the key properties of azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone has a molecular weight of 364.92 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 46536157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).