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

C23H30ClFN2O — CID 18538530

IUPAC3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline
SMILESCCOc1ccc(NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C23H30ClFN2O/c1-2-28-23-9-8-21(17-22(23)24)26-12-3-13-27-14-10-19(11-15-27)16-18-4-6-20(25)7-5-18/h4-9,17,19,26H,2-3,10-16H2,1H3
InChIKeyUZQHGGOZBBVPCL-UHFFFAOYSA-N
MW404.96 g/mol
LogP5.63
Rot. Bonds9

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

3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline (PubChem CID 18538530) has the molecular formula C23H30ClFN2O and a molecular weight of 404.96 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline
PubChem CID18538530
Molecular FormulaC23H30ClFN2O
Molecular Weight404.96 g/mol
Exact Mass404.20
IUPAC Name3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline
SMILESCCOc1ccc(NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C23H30ClFN2O/c1-2-28-23-9-8-21(17-22(23)24)26-12-3-13-27-14-10-19(11-15-27)16-18-4-6-20(25)7-5-18/h4-9,17,19,26H,2-3,10-16H2,1H3
InChIKeyUZQHGGOZBBVPCL-UHFFFAOYSA-N
XLogP5.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline (CID 18538530) is 3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline is CCOc1ccc(NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline?
The InChIKey is UZQHGGOZBBVPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN2O/c1-2-28-23-9-8-21(17-22(23)24)26-12-3-13-27-14-10-19(11-15-27)16-18-4-6-20(25)7-5-18/h4-9,17,19,26H,2-3,10-16H2,1H3.
What are the key properties of 3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline?
3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline has a molecular weight of 404.96 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]aniline is sourced from PubChem (CID 18538530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).