(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide

C19H29ClN2O2 — CID 99952072

IUPAC(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@H](C)Oc2cccc(Cl)c2)C1
InChIInChI=1S/C19H29ClN2O2/c1-14-10-15(2)13-22(12-14)9-5-8-21-19(23)16(3)24-18-7-4-6-17(20)11-18/h4,6-7,11,14-16H,5,8-10,12-13H2,1-3H3,(H,21,23)/t14-,15-,16+/m1/s1
InChIKeyIQZFMELLLJIXEM-OAGGEKHMSA-N
MW352.91 g/mol
LogP3.59
Rot. Bonds7

About (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide

(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide (PubChem CID 99952072) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide
PubChem CID99952072
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@H](C)Oc2cccc(Cl)c2)C1
InChIInChI=1S/C19H29ClN2O2/c1-14-10-15(2)13-22(12-14)9-5-8-21-19(23)16(3)24-18-7-4-6-17(20)11-18/h4,6-7,11,14-16H,5,8-10,12-13H2,1-3H3,(H,21,23)/t14-,15-,16+/m1/s1
InChIKeyIQZFMELLLJIXEM-OAGGEKHMSA-N
XLogP3.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 46770109
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide
CID 28631887
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide
CID 92684252
2-(3-fluorophenoxy)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide
CID 86990889
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 99948161
(2R)-2-(3-chlorophenoxy)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 94018587
(2S)-2-(3-chlorophenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 92647207
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-phenylmethoxypropanamide
CID 98774084
2-(3-chlorophenoxy)-N-(2-piperazin-1-ylethyl)propanamide
CID 62048123
2-(3-chlorophenoxy)-N-[(3-hydroxycyclobutyl)methyl]propanamide
CID 66006623
2-(3-chlorophenoxy)-N-(3-ethoxypropyl)propanamide
CID 46770327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide (CID 99952072) is (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide is C[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@H](C)Oc2cccc(Cl)c2)C1.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide?
The InChIKey is IQZFMELLLJIXEM-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H29ClN2O2/c1-14-10-15(2)13-22(12-14)9-5-8-21-19(23)16(3)24-18-7-4-6-17(20)11-18/h4,6-7,11,14-16H,5,8-10,12-13H2,1-3H3,(H,21,23)/t14-,15-,16+/m1/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide?
(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide has a molecular weight of 352.91 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide is sourced from PubChem (CID 99952072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).