3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline

C22H28ClFN2 — CID 18538801

IUPAC3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline
SMILESCc1ccc(NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C22H28ClFN2/c1-17-3-8-21(16-22(17)23)25-11-2-12-26-13-9-19(10-14-26)15-18-4-6-20(24)7-5-18/h3-8,16,19,25H,2,9-15H2,1H3
InChIKeyJXXUPKGVIIGSON-UHFFFAOYSA-N
MW374.93 g/mol
LogP5.54
Rot. Bonds7

About 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline

3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline (PubChem CID 18538801) has the molecular formula C22H28ClFN2 and a molecular weight of 374.93 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline
PubChem CID18538801
Molecular FormulaC22H28ClFN2
Molecular Weight374.93 g/mol
Exact Mass374.19
IUPAC Name3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline
SMILESCc1ccc(NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C22H28ClFN2/c1-17-3-8-21(16-22(17)23)25-11-2-12-26-13-9-19(10-14-26)15-18-4-6-20(24)7-5-18/h3-8,16,19,25H,2,9-15H2,1H3
InChIKeyJXXUPKGVIIGSON-UHFFFAOYSA-N
XLogP5.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline (CID 18538801) is 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline is Cc1ccc(NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline?
The InChIKey is JXXUPKGVIIGSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2/c1-17-3-8-21(16-22(17)23)25-11-2-12-26-13-9-19(10-14-26)15-18-4-6-20(24)7-5-18/h3-8,16,19,25H,2,9-15H2,1H3.
What are the key properties of 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline?
3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline has a molecular weight of 374.93 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylaniline is sourced from PubChem (CID 18538801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).