2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene

C26H36ClFN2O — CID 143200782

IUPAC2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene
SMILESC=C.Cc1cc(Cl)cc(C(C)(C)C(=O)N(C)C2CCNCC2)c1.Cc1cccc(F)c1
InChIInChI=1S/C17H25ClN2O.C7H7F.C2H4/c1-12-9-13(11-14(18)10-12)17(2,3)16(21)20(4)15-5-7-19-8-6-15;1-6-3-2-4-7(8)5-6;1-2/h9-11,15,19H,5-8H2,1-4H3;2-5H,1H3;1-2H2
InChIKeyVSFRQYGTPBOGIG-UHFFFAOYSA-N
MW447.04 g/mol
LogP6.07
Rot. Bonds3

About 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene

2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene (PubChem CID 143200782) has the molecular formula C26H36ClFN2O and a molecular weight of 447.04 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene
PubChem CID143200782
Molecular FormulaC26H36ClFN2O
Molecular Weight447.04 g/mol
Exact Mass446.25
IUPAC Name2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene
SMILESC=C.Cc1cc(Cl)cc(C(C)(C)C(=O)N(C)C2CCNCC2)c1.Cc1cccc(F)c1
InChIInChI=1S/C17H25ClN2O.C7H7F.C2H4/c1-12-9-13(11-14(18)10-12)17(2,3)16(21)20(4)15-5-7-19-8-6-15;1-6-3-2-4-7(8)5-6;1-2/h9-11,15,19H,5-8H2,1-4H3;2-5H,1H3;1-2H2
InChIKeyVSFRQYGTPBOGIG-UHFFFAOYSA-N
XLogP6.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-N,2-dimethyl-N-pyrrolidin-3-ylpropanamide
CID 119550385
2-(4-chlorophenyl)-N,2-dimethyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119549893
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990758
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990677
4-methylpiperidine;1-methyl-3-(trifluoromethyl)benzene
CID 174852031
2-fluoro-N,4-dimethyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443710
2-(2-chlorophenyl)-N,2-dimethyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119551745
2-(2-chloro-6-fluorophenyl)-N-methyl-N-piperidin-4-ylacetamide
CID 43602048
2-(2,6-dichlorophenyl)-N-methyl-N-piperidin-4-ylacetamide
CID 119444226
2-(3-chlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(4-methylphenyl)pyrrolidin-3-yl]propanamide
CID 70288030
3-(3-fluorophenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide
CID 119443185
N,3,5-trimethyl-N-piperidin-4-ylbenzamide
CID 43602069

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene (CID 143200782) is 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene is C=C.Cc1cc(Cl)cc(C(C)(C)C(=O)N(C)C2CCNCC2)c1.Cc1cccc(F)c1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene?
The InChIKey is VSFRQYGTPBOGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O.C7H7F.C2H4/c1-12-9-13(11-14(18)10-12)17(2,3)16(21)20(4)15-5-7-19-8-6-15;1-6-3-2-4-7(8)5-6;1-2/h9-11,15,19H,5-8H2,1-4H3;2-5H,1H3;1-2H2.
What are the key properties of 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene?
2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene has a molecular weight of 447.04 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene is sourced from PubChem (CID 143200782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).