N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline

C30H31FN2O — CID 19772104

IUPACN-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2ccc(F)cc2)C2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C30H31FN2O/c1-34-29-14-12-28(13-15-29)32-30(24-8-10-27(31)11-9-24)25-16-18-33(19-17-25)21-22-6-7-23-4-2-3-5-26(23)20-22/h2-15,20,25,30,32H,16-19,21H2,1H3
InChIKeyPMXHFBTZUYETHZ-UHFFFAOYSA-N
MW454.59 g/mol
LogP7.05
Rot. Bonds7

About N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline

N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline (PubChem CID 19772104) has the molecular formula C30H31FN2O and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline
PubChem CID19772104
Molecular FormulaC30H31FN2O
Molecular Weight454.59 g/mol
Exact Mass454.24
IUPAC NameN-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2ccc(F)cc2)C2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C30H31FN2O/c1-34-29-14-12-28(13-15-29)32-30(24-8-10-27(31)11-9-24)25-16-18-33(19-17-25)21-22-6-7-23-4-2-3-5-26(23)20-22/h2-15,20,25,30,32H,16-19,21H2,1H3
InChIKeyPMXHFBTZUYETHZ-UHFFFAOYSA-N
XLogP7.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline?
The IUPAC name of N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline (CID 19772104) is N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline is COc1ccc(NC(c2ccc(F)cc2)C2CCN(Cc3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline?
The InChIKey is PMXHFBTZUYETHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O/c1-34-29-14-12-28(13-15-29)32-30(24-8-10-27(31)11-9-24)25-16-18-33(19-17-25)21-22-6-7-23-4-2-3-5-26(23)20-22/h2-15,20,25,30,32H,16-19,21H2,1H3.
What are the key properties of N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline?
N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline has a molecular weight of 454.59 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 19772104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).