4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide

About 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide

4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide (PubChem CID 69291405) has the molecular formula C36H44N2O2S and a molecular weight of 568.83 g/mol. Its IUPAC name is 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name	4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide
PubChem CID	69291405
Molecular Formula	C36H44N2O2S
Molecular Weight	568.83 g/mol
Exact Mass	568.31
IUPAC Name	4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide
SMILES	CCN(C)C(=O)c1ccc(C#CC(O)c2cc(SCc3ccc(N(C)C)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1
InChI	InChI=1S/C36H44N2O2S/c1-9-38(8)34(40)27-15-10-25(11-16-27)14-19-31(39)28-22-30-33(36(4,5)21-20-35(30,2)3)32(23-28)41-24-26-12-17-29(18-13-26)37(6)7/h10-13,15-18,22-23,31,39H,9,20-21,24H2,1-8H3
InChIKey	RXUGSZKYHXBFIZ-UHFFFAOYSA-N
XLogP	7.57
TPSA	43.78 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.83
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide?

The IUPAC name of 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide (CID 69291405) is 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide.

What is the SMILES notation for 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide?

The canonical SMILES for 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(C#CC(O)c2cc(SCc3ccc(N(C)C)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide?

The InChIKey is RXUGSZKYHXBFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O2S/c1-9-38(8)34(40)27-15-10-25(11-16-27)14-19-31(39)28-22-30-33(36(4,5)21-20-35(30,2)3)32(23-28)41-24-26-12-17-29(18-13-26)37(6)7/h10-13,15-18,22-23,31,39H,9,20-21,24H2,1-8H3.

What are the key properties of 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide?

4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide has a molecular weight of 568.83 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 69291405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).