1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone

C17H23ClN2O2 — CID 126794413

IUPAC1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone
SMILESO=C(CNC1CC1)N1CCCC(COc2ccccc2Cl)C1
InChIInChI=1S/C17H23ClN2O2/c18-15-5-1-2-6-16(15)22-12-13-4-3-9-20(11-13)17(21)10-19-14-7-8-14/h1-2,5-6,13-14,19H,3-4,7-12H2
InChIKeyRNNQFXRQKREIMP-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.71
Rot. Bonds6

About 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone

1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone (PubChem CID 126794413) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone.

Molecular Properties

Compound Name1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone
PubChem CID126794413
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone
SMILESO=C(CNC1CC1)N1CCCC(COc2ccccc2Cl)C1
InChIInChI=1S/C17H23ClN2O2/c18-15-5-1-2-6-16(15)22-12-13-4-3-9-20(11-13)17(21)10-19-14-7-8-14/h1-2,5-6,13-14,19H,3-4,7-12H2
InChIKeyRNNQFXRQKREIMP-UHFFFAOYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 124569722
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
2-chloro-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 162679483
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 70712182
3-[(2-chlorophenoxy)methyl]azetidine-1-carboxamide
CID 57305157
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
(2R)-N-carbamoyl-2-[(3S)-3-[(2-chlorophenoxy)methyl]piperidin-1-yl]propanamide
CID 124592872
2-phenoxy-1-[3-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 163339664
2-(2-chlorophenoxy)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 134026861
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone?
The IUPAC name of 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone (CID 126794413) is 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone.
What is the SMILES notation for 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone?
The canonical SMILES for 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone is O=C(CNC1CC1)N1CCCC(COc2ccccc2Cl)C1.
What is the InChIKey of 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone?
The InChIKey is RNNQFXRQKREIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c18-15-5-1-2-6-16(15)22-12-13-4-3-9-20(11-13)17(21)10-19-14-7-8-14/h1-2,5-6,13-14,19H,3-4,7-12H2.
What are the key properties of 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone?
1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone has a molecular weight of 322.84 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone is sourced from PubChem (CID 126794413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).