4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline

C23H28N2S — CID 54224037

IUPAC4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline
SMILESCc1cc(N(C)C)ccc1C(c1cccs1)c1ccc(N(C)C)cc1C
InChIInChI=1S/C23H28N2S/c1-16-14-18(24(3)4)9-11-20(16)23(22-8-7-13-26-22)21-12-10-19(25(5)6)15-17(21)2/h7-15,23H,1-6H3
InChIKeyQEPNGWBKLKGVES-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.68
Rot. Bonds5

About 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline

4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline (PubChem CID 54224037) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline
PubChem CID54224037
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline
SMILESCc1cc(N(C)C)ccc1C(c1cccs1)c1ccc(N(C)C)cc1C
InChIInChI=1S/C23H28N2S/c1-16-14-18(24(3)4)9-11-20(16)23(22-8-7-13-26-22)21-12-10-19(25(5)6)15-17(21)2/h7-15,23H,1-6H3
InChIKeyQEPNGWBKLKGVES-UHFFFAOYSA-N
XLogP5.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline?
The IUPAC name of 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline (CID 54224037) is 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline?
The canonical SMILES for 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline is Cc1cc(N(C)C)ccc1C(c1cccs1)c1ccc(N(C)C)cc1C.
What is the InChIKey of 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline?
The InChIKey is QEPNGWBKLKGVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2S/c1-16-14-18(24(3)4)9-11-20(16)23(22-8-7-13-26-22)21-12-10-19(25(5)6)15-17(21)2/h7-15,23H,1-6H3.
What are the key properties of 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline?
4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline has a molecular weight of 364.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline is sourced from PubChem (CID 54224037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).