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

C19H29ClN2O4 — CID 72920743

IUPAC(3-chloro-5-methoxyphenyl)-[(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)c2cc(Cl)cc(OC)c2)C1
InChIInChI=1S/C19H29ClN2O4/c1-21(4-5-25-2)10-14-6-15(13-23)12-22(11-14)19(24)16-7-17(20)9-18(8-16)26-3/h7-9,14-15,23H,4-6,10-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyZMHMRYYZDHNRLM-CABCVRRESA-N
MW384.90 g/mol
LogP2.00
Rot. Bonds8

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

(3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 72920743) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is (3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
PubChem CID72920743
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Name(3-chloro-5-methoxyphenyl)-[(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)c2cc(Cl)cc(OC)c2)C1
InChIInChI=1S/C19H29ClN2O4/c1-21(4-5-25-2)10-14-6-15(13-23)12-22(11-14)19(24)16-7-17(20)9-18(8-16)26-3/h7-9,14-15,23H,4-6,10-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyZMHMRYYZDHNRLM-CABCVRRESA-N
XLogP2.00
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-fluorophenyl)-[3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 156606086
(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 70762995
(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
[(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
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone
CID 133109393
(3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107210906
[(3R,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
CID 72939430
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
(3-amino-4-cyclopropylpyrrolidin-1-yl)-(3-chloro-5-methoxyphenyl)methanone
CID 156604167
[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 126818930

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (CID 72920743) is (3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-methoxyphenyl)-[(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)c2cc(Cl)cc(OC)c2)C1.
What is the InChIKey of (3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is ZMHMRYYZDHNRLM-CABCVRRESA-N. The full InChI is InChI=1S/C19H29ClN2O4/c1-21(4-5-25-2)10-14-6-15(13-23)12-22(11-14)19(24)16-7-17(20)9-18(8-16)26-3/h7-9,14-15,23H,4-6,10-13H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
(3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 384.90 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 72920743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).