4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline

C24H28N2OS — CID 70366572

IUPAC4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline
SMILESCOC1(C)C(c2ccc(N)cc2)C(c2cccs2)CCN1Cc1ccccc1
InChIInChI=1S/C24H28N2OS/c1-24(27-2)23(19-10-12-20(25)13-11-19)21(22-9-6-16-28-22)14-15-26(24)17-18-7-4-3-5-8-18/h3-13,16,21,23H,14-15,17,25H2,1-2H3
InChIKeyBDRWVLSRWWNSQH-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.47
Rot. Bonds5

About 4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline

4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline (PubChem CID 70366572) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline.

Molecular Properties

Compound Name4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline
PubChem CID70366572
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline
SMILESCOC1(C)C(c2ccc(N)cc2)C(c2cccs2)CCN1Cc1ccccc1
InChIInChI=1S/C24H28N2OS/c1-24(27-2)23(19-10-12-20(25)13-11-19)21(22-9-6-16-28-22)14-15-26(24)17-18-7-4-3-5-8-18/h3-13,16,21,23H,14-15,17,25H2,1-2H3
InChIKeyBDRWVLSRWWNSQH-UHFFFAOYSA-N
XLogP5.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.47
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-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline?
The IUPAC name of 4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline (CID 70366572) is 4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline.
What is the SMILES notation for 4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline?
The canonical SMILES for 4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline is COC1(C)C(c2ccc(N)cc2)C(c2cccs2)CCN1Cc1ccccc1.
What is the InChIKey of 4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline?
The InChIKey is BDRWVLSRWWNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-24(27-2)23(19-10-12-20(25)13-11-19)21(22-9-6-16-28-22)14-15-26(24)17-18-7-4-3-5-8-18/h3-13,16,21,23H,14-15,17,25H2,1-2H3.
What are the key properties of 4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline?
4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline has a molecular weight of 392.57 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-2-methoxy-2-methyl-4-thiophen-2-ylpiperidin-3-yl)aniline is sourced from PubChem (CID 70366572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).