3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide

C26H33Cl2N3O2 — CID 22048745

IUPAC3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCNC(=O)c3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C26H33Cl2N3O2/c1-18(2)25(32)30-24-7-5-6-20(16-24)19-8-12-31(13-9-19)11-4-3-10-29-26(33)21-14-22(27)17-23(28)15-21/h5-7,14-19H,3-4,8-13H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyQJDOVAQLCYDBGA-UHFFFAOYSA-N
MW490.48 g/mol
LogP5.98
Rot. Bonds9

About 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide

3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide (PubChem CID 22048745) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide
PubChem CID22048745
Molecular FormulaC26H33Cl2N3O2
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCNC(=O)c3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C26H33Cl2N3O2/c1-18(2)25(32)30-24-7-5-6-20(16-24)19-8-12-31(13-9-19)11-4-3-10-29-26(33)21-14-22(27)17-23(28)15-21/h5-7,14-19H,3-4,8-13H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyQJDOVAQLCYDBGA-UHFFFAOYSA-N
XLogP5.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dichlorophenoxy)-N-[2-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]ethyl]furan-3-carboxamide
CID 22049362
2-(4-chlorophenyl)-2-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]propanamide
CID 10458014
N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89383026
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 22048939
N-[3-[1-[4-(4-chlorophenoxy)-4-(4-chlorophenyl)butyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049344
N-[3-[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049378
3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide
CID 142203420
N-[3-[1-[2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048834
2-methyl-N-[3-[1-(3-phenylbut-3-enyl)piperidin-4-yl]phenyl]propanamide
CID 142203721
N-[3-[1-[3-[2-(2-chlorophenyl)-2,3-dihydro-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 142203527

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide (CID 22048745) is 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCCNC(=O)c3cc(Cl)cc(Cl)c3)CC2)c1.
What is the InChIKey of 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide?
The InChIKey is QJDOVAQLCYDBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O2/c1-18(2)25(32)30-24-7-5-6-20(16-24)19-8-12-31(13-9-19)11-4-3-10-29-26(33)21-14-22(27)17-23(28)15-21/h5-7,14-19H,3-4,8-13H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide?
3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide has a molecular weight of 490.48 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 22048745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).