N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline

C32H39FN2O2 — CID 23087416

IUPACN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline
SMILESCOc1ccc2c(c1)CCC(c1c(C)cccc1NCc1ccc(OCCN3CCCCC3)c(F)c1)C2
InChIInChI=1S/C32H39FN2O2/c1-23-7-6-8-30(32(23)27-11-10-26-21-28(36-2)13-12-25(26)20-27)34-22-24-9-14-31(29(33)19-24)37-18-17-35-15-4-3-5-16-35/h6-9,12-14,19,21,27,34H,3-5,10-11,15-18,20,22H2,1-2H3
InChIKeyPUQIALPNXASGCZ-UHFFFAOYSA-N
MW502.67 g/mol
LogP6.89
Rot. Bonds9

About N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline

N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline (PubChem CID 23087416) has the molecular formula C32H39FN2O2 and a molecular weight of 502.67 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline
PubChem CID23087416
Molecular FormulaC32H39FN2O2
Molecular Weight502.67 g/mol
Exact Mass502.30
IUPAC NameN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline
SMILESCOc1ccc2c(c1)CCC(c1c(C)cccc1NCc1ccc(OCCN3CCCCC3)c(F)c1)C2
InChIInChI=1S/C32H39FN2O2/c1-23-7-6-8-30(32(23)27-11-10-26-21-28(36-2)13-12-25(26)20-27)34-22-24-9-14-31(29(33)19-24)37-18-17-35-15-4-3-5-16-35/h6-9,12-14,19,21,27,34H,3-5,10-11,15-18,20,22H2,1-2H3
InChIKeyPUQIALPNXASGCZ-UHFFFAOYSA-N
XLogP6.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline?
The IUPAC name of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline (CID 23087416) is N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline.
What is the SMILES notation for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline?
The canonical SMILES for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline is COc1ccc2c(c1)CCC(c1c(C)cccc1NCc1ccc(OCCN3CCCCC3)c(F)c1)C2.
What is the InChIKey of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline?
The InChIKey is PUQIALPNXASGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O2/c1-23-7-6-8-30(32(23)27-11-10-26-21-28(36-2)13-12-25(26)20-27)34-22-24-9-14-31(29(33)19-24)37-18-17-35-15-4-3-5-16-35/h6-9,12-14,19,21,27,34H,3-5,10-11,15-18,20,22H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline?
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline has a molecular weight of 502.67 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylaniline is sourced from PubChem (CID 23087416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).