1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one

C22H25Cl2NO2 — CID 3428823

IUPAC1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25Cl2NO2/c23-19-8-9-21(20(24)16-19)27-14-4-7-22(26)25-12-10-18(11-13-25)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,18H,4,7,10-15H2
InChIKeyIINWCTIDIJTJQL-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.63
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one

1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one (PubChem CID 3428823) has the molecular formula C22H25Cl2NO2 and a molecular weight of 406.35 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
PubChem CID3428823
Molecular FormulaC22H25Cl2NO2
Molecular Weight406.35 g/mol
Exact Mass405.13
IUPAC Name1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25Cl2NO2/c23-19-8-9-21(20(24)16-19)27-14-4-7-22(26)25-12-10-18(11-13-25)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,18H,4,7,10-15H2
InChIKeyIINWCTIDIJTJQL-UHFFFAOYSA-N
XLogP5.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one (CID 3428823) is 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one is O=C(CCCOc1ccc(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one?
The InChIKey is IINWCTIDIJTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO2/c23-19-8-9-21(20(24)16-19)27-14-4-7-22(26)25-12-10-18(11-13-25)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,18H,4,7,10-15H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one?
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one has a molecular weight of 406.35 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one is sourced from PubChem (CID 3428823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).