(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone

C18H27ClN2O4 — CID 70762995

IUPAC(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2ccc(Cl)cc2O)C1
InChIInChI=1S/C18H27ClN2O4/c1-20(5-6-25-2)9-13-7-14(12-22)11-21(10-13)18(24)16-4-3-15(19)8-17(16)23/h3-4,8,13-14,22-23H,5-7,9-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyLNSBVHQAQSCPGB-KGLIPLIRSA-N
MW370.88 g/mol
LogP1.69
Rot. Bonds7

About (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone

(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 70762995) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
PubChem CID70762995
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Name(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2ccc(Cl)cc2O)C1
InChIInChI=1S/C18H27ClN2O4/c1-20(5-6-25-2)9-13-7-14(12-22)11-21(10-13)18(24)16-4-3-15(19)8-17(16)23/h3-4,8,13-14,22-23H,5-7,9-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyLNSBVHQAQSCPGB-KGLIPLIRSA-N
XLogP1.69
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(5-chloro-2-fluorophenyl)-[3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 156606086
(2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72869701
(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72881136
(3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72920743
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone
CID 133109393
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72898802
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 133118347
[(3S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 72883892
[(3R,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
CID 72939430
(5-chloro-2-hydroxyphenyl)-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78083881
(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026063

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (CID 70762995) is (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone is COCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2ccc(Cl)cc2O)C1.
What is the InChIKey of (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is LNSBVHQAQSCPGB-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H27ClN2O4/c1-20(5-6-25-2)9-13-7-14(12-22)11-21(10-13)18(24)16-4-3-15(19)8-17(16)23/h3-4,8,13-14,22-23H,5-7,9-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 370.88 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70762995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).