4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline

C25H30N2OS — CID 70366421

IUPAC4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline
SMILESCOC(c1cccs1)C1CCN(CCc2ccccc2)C(c2ccc(N)cc2)C1
InChIInChI=1S/C25H30N2OS/c1-28-25(24-8-5-17-29-24)21-14-16-27(15-13-19-6-3-2-4-7-19)23(18-21)20-9-11-22(26)12-10-20/h2-12,17,21,23,25H,13-16,18,26H2,1H3
InChIKeyGXUDNFGXPJNLSN-UHFFFAOYSA-N
MW406.60 g/mol
LogP5.71
Rot. Bonds7

About 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline

4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline (PubChem CID 70366421) has the molecular formula C25H30N2OS and a molecular weight of 406.60 g/mol. Its IUPAC name is 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline
PubChem CID70366421
Molecular FormulaC25H30N2OS
Molecular Weight406.60 g/mol
Exact Mass406.21
IUPAC Name4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline
SMILESCOC(c1cccs1)C1CCN(CCc2ccccc2)C(c2ccc(N)cc2)C1
InChIInChI=1S/C25H30N2OS/c1-28-25(24-8-5-17-29-24)21-14-16-27(15-13-19-6-3-2-4-7-19)23(18-21)20-9-11-22(26)12-10-20/h2-12,17,21,23,25H,13-16,18,26H2,1H3
InChIKeyGXUDNFGXPJNLSN-UHFFFAOYSA-N
XLogP5.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline?
The IUPAC name of 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline (CID 70366421) is 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline.
What is the SMILES notation for 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline?
The canonical SMILES for 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline is COC(c1cccs1)C1CCN(CCc2ccccc2)C(c2ccc(N)cc2)C1.
What is the InChIKey of 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline?
The InChIKey is GXUDNFGXPJNLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2OS/c1-28-25(24-8-5-17-29-24)21-14-16-27(15-13-19-6-3-2-4-7-19)23(18-21)20-9-11-22(26)12-10-20/h2-12,17,21,23,25H,13-16,18,26H2,1H3.
What are the key properties of 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline?
4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline has a molecular weight of 406.60 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methoxy(thiophen-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-yl]aniline is sourced from PubChem (CID 70366421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).