3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide

C24H39ClN4O2 — CID 45488439

IUPAC3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCN(C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C24H39ClN4O2/c1-27(2)23-9-12-29(18-20-5-3-6-22(25)17-20)19-21(23)7-8-24(30)26-10-4-11-28-13-15-31-16-14-28/h3,5-6,17,21,23H,4,7-16,18-19H2,1-2H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyXZIHLSGABYLAMP-JTHBVZDNSA-N
MW451.06 g/mol
LogP2.71
Rot. Bonds10

About 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide

3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 45488439) has the molecular formula C24H39ClN4O2 and a molecular weight of 451.06 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID45488439
Molecular FormulaC24H39ClN4O2
Molecular Weight451.06 g/mol
Exact Mass450.28
IUPAC Name3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCN(C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C24H39ClN4O2/c1-27(2)23-9-12-29(18-20-5-3-6-22(25)17-20)19-21(23)7-8-24(30)26-10-4-11-28-13-15-31-16-14-28/h3,5-6,17,21,23H,4,7-16,18-19H2,1-2H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyXZIHLSGABYLAMP-JTHBVZDNSA-N
XLogP2.71
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.06
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-Chlorophenyl)[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone
CID 3700490
N-((1S)-3-(4-(2-(3-chlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590682
1-(4-Chlorobenzyl)-5-(4-morpholinylcarbonyl)-2-piperidinone
CID 24790326
US11077113, Example 8
CID 162533418
N-(3-chlorobenzyl)-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide
CID 24790428
1-[(4-chlorophenyl)methyl]-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
CID 24793985
3-chloro-N-[3-(morpholin-4-yl)propyl]benzamide
CID 2276461
ethyl (2S)-2-[(2S,3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 56591196
6-(2-chlorophenyl)-4-morpholino-1H-pyridin-2-one
CID 162533413
US11077113, Example 3
CID 162533414
US11077113, Example 11
CID 162533421
US11179399, Example 36
CID 163200052

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide (CID 45488439) is 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide is CN(C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)NCCCN1CCOCC1.
What is the InChIKey of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is XZIHLSGABYLAMP-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H39ClN4O2/c1-27(2)23-9-12-29(18-20-5-3-6-22(25)17-20)19-21(23)7-8-24(30)26-10-4-11-28-13-15-31-16-14-28/h3,5-6,17,21,23H,4,7-16,18-19H2,1-2H3,(H,26,30)/t21-,23+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 451.06 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 45488439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).