3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one

C16H23ClN2O3 — CID 99779193

IUPAC3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one
SMILESCOc1ccc(Cl)cc1NCCC(=O)N1CC[C@@H](O)C[C@H]1C
InChIInChI=1S/C16H23ClN2O3/c1-11-9-13(20)6-8-19(11)16(21)5-7-18-14-10-12(17)3-4-15(14)22-2/h3-4,10-11,13,18,20H,5-9H2,1-2H3/t11-,13-/m1/s1
InChIKeyWHOQQSCXXSNTID-DGCLKSJQSA-N
MW326.82 g/mol
LogP2.52
Rot. Bonds5

About 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one

3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one (PubChem CID 99779193) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one
PubChem CID99779193
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one
SMILESCOc1ccc(Cl)cc1NCCC(=O)N1CC[C@@H](O)C[C@H]1C
InChIInChI=1S/C16H23ClN2O3/c1-11-9-13(20)6-8-19(11)16(21)5-7-18-14-10-12(17)3-4-15(14)22-2/h3-4,10-11,13,18,20H,5-9H2,1-2H3/t11-,13-/m1/s1
InChIKeyWHOQQSCXXSNTID-DGCLKSJQSA-N
XLogP2.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561086
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119634623
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119413450
(2S,4S)-N-(5-chloro-2-methoxyphenyl)-2-ethyl-4-hydroxypiperidine-1-carboxamide
CID 137334290
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 120655428
3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027259
3-(5-chloro-2-methoxyanilino)-N-(2-methylpiperidin-4-yl)propanamide;dihydrochloride
CID 120598207
tert-butyl N-[3-(5-chloro-2-methoxyanilino)cyclopentyl]carbamate
CID 103719625
(5-methyl-2-oxooxolan-3-yl) 3-(5-chloro-2-methoxyanilino)propanoate
CID 56806926
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate
CID 95635823

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one (CID 99779193) is 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one is COc1ccc(Cl)cc1NCCC(=O)N1CC[C@@H](O)C[C@H]1C.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one?
The InChIKey is WHOQQSCXXSNTID-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11-9-13(20)6-8-19(11)16(21)5-7-18-14-10-12(17)3-4-15(14)22-2/h3-4,10-11,13,18,20H,5-9H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one?
3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one has a molecular weight of 326.82 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 99779193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).