4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol

C23H30ClFN2O2 — CID 42475757

IUPAC4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol
SMILESCOCCN(Cc1cc(Cl)ccc1O)CC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C23H30ClFN2O2/c1-29-13-12-27(17-20-14-21(24)6-7-23(20)28)15-18-8-10-26(11-9-18)16-19-4-2-3-5-22(19)25/h2-7,14,18,28H,8-13,15-17H2,1H3
InChIKeyIQGWKCTXAPTISK-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.55
Rot. Bonds9

About 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol

4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol (PubChem CID 42475757) has the molecular formula C23H30ClFN2O2 and a molecular weight of 420.96 g/mol. Its IUPAC name is 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol
PubChem CID42475757
Molecular FormulaC23H30ClFN2O2
Molecular Weight420.96 g/mol
Exact Mass420.20
IUPAC Name4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol
SMILESCOCCN(Cc1cc(Cl)ccc1O)CC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C23H30ClFN2O2/c1-29-13-12-27(17-20-14-21(24)6-7-23(20)28)15-18-8-10-26(11-9-18)16-19-4-2-3-5-22(19)25/h2-7,14,18,28H,8-13,15-17H2,1H3
InChIKeyIQGWKCTXAPTISK-UHFFFAOYSA-N
XLogP4.55
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol (CID 42475757) is 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol is COCCN(Cc1cc(Cl)ccc1O)CC1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol?
The InChIKey is IQGWKCTXAPTISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN2O2/c1-29-13-12-27(17-20-14-21(24)6-7-23(20)28)15-18-8-10-26(11-9-18)16-19-4-2-3-5-22(19)25/h2-7,14,18,28H,8-13,15-17H2,1H3.
What are the key properties of 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol?
4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol has a molecular weight of 420.96 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-(2-methoxyethyl)amino]methyl]phenol is sourced from PubChem (CID 42475757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).