3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide

C22H27ClN2O4 — CID 42213601

IUPAC3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(C/C=C/c3ccco3)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O4/c1-27-15-10-24-22(26)17-6-7-21(20(23)16-17)29-19-8-12-25(13-9-19)11-2-4-18-5-3-14-28-18/h2-7,14,16,19H,8-13,15H2,1H3,(H,24,26)/b4-2+
InChIKeyDTTFNOCKKPQEDQ-DUXPYHPUSA-N
MW418.92 g/mol
LogP3.87
Rot. Bonds9

About 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide

3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide (PubChem CID 42213601) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
PubChem CID42213601
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(C/C=C/c3ccco3)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O4/c1-27-15-10-24-22(26)17-6-7-21(20(23)16-17)29-19-8-12-25(13-9-19)11-2-4-18-5-3-14-28-18/h2-7,14,16,19H,8-13,15H2,1H3,(H,24,26)/b4-2+
InChIKeyDTTFNOCKKPQEDQ-DUXPYHPUSA-N
XLogP3.87
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
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3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide
CID 25461070
3-chloro-4-(1-cyclohexylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26406628
3-chloro-4-(1-cycloheptylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26407252
3-chloro-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 97286367
3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42592233
3-chloro-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 25284964
3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42241824
3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42190947
4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 45243304
3-chloro-4-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 45242115

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide (CID 42213601) is 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(OC2CCN(C/C=C/c3ccco3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The InChIKey is DTTFNOCKKPQEDQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-27-15-10-24-22(26)17-6-7-21(20(23)16-17)29-19-8-12-25(13-9-19)11-2-4-18-5-3-14-28-18/h2-7,14,16,19H,8-13,15H2,1H3,(H,24,26)/b4-2+.
What are the key properties of 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide has a molecular weight of 418.92 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42213601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).