(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone

C18H26ClNO3 — CID 112759341

IUPAC(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCCCC2)cc1OCC
InChIInChI=1S/C18H26ClNO3/c1-3-5-11-23-17-15(19)12-14(13-16(17)22-4-2)18(21)20-9-7-6-8-10-20/h12-13H,3-11H2,1-2H3
InChIKeyJBOZLNGIZJMAJZ-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.54
Rot. Bonds7

About (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone

(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone (PubChem CID 112759341) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
PubChem CID112759341
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCCCC2)cc1OCC
InChIInChI=1S/C18H26ClNO3/c1-3-5-11-23-17-15(19)12-14(13-16(17)22-4-2)18(21)20-9-7-6-8-10-20/h12-13H,3-11H2,1-2H3
InChIKeyJBOZLNGIZJMAJZ-UHFFFAOYSA-N
XLogP4.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440122
1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251784
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119578140
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone?
The IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone (CID 112759341) is (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone is CCCCOc1c(Cl)cc(C(=O)N2CCCCC2)cc1OCC.
What is the InChIKey of (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone?
The InChIKey is JBOZLNGIZJMAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-3-5-11-23-17-15(19)12-14(13-16(17)22-4-2)18(21)20-9-7-6-8-10-20/h12-13H,3-11H2,1-2H3.
What are the key properties of (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone?
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone has a molecular weight of 339.86 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 112759341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).