2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone

C27H37NO — CID 143761661

IUPAC2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone
SMILESCCCCC(C)CNc1ccc(C(=O)CC2CCc3cc(CC)ccc3C2)cc1
InChIInChI=1S/C27H37NO/c1-4-6-7-20(3)19-28-26-14-12-23(13-15-26)27(29)18-22-9-11-24-16-21(5-2)8-10-25(24)17-22/h8,10,12-16,20,22,28H,4-7,9,11,17-19H2,1-3H3
InChIKeyWGTDOKCLTBIILE-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.87
Rot. Bonds10

About 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone

2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone (PubChem CID 143761661) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone.

Molecular Properties

Compound Name2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone
PubChem CID143761661
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone
SMILESCCCCC(C)CNc1ccc(C(=O)CC2CCc3cc(CC)ccc3C2)cc1
InChIInChI=1S/C27H37NO/c1-4-6-7-20(3)19-28-26-14-12-23(13-15-26)27(29)18-22-9-11-24-16-21(5-2)8-10-25(24)17-22/h8,10,12-16,20,22,28H,4-7,9,11,17-19H2,1-3H3
InChIKeyWGTDOKCLTBIILE-UHFFFAOYSA-N
XLogP6.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone?
The IUPAC name of 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone (CID 143761661) is 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone.
What is the SMILES notation for 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone?
The canonical SMILES for 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone is CCCCC(C)CNc1ccc(C(=O)CC2CCc3cc(CC)ccc3C2)cc1.
What is the InChIKey of 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone?
The InChIKey is WGTDOKCLTBIILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO/c1-4-6-7-20(3)19-28-26-14-12-23(13-15-26)27(29)18-22-9-11-24-16-21(5-2)8-10-25(24)17-22/h8,10,12-16,20,22,28H,4-7,9,11,17-19H2,1-3H3.
What are the key properties of 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone?
2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone has a molecular weight of 391.60 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[4-(2-methylhexylamino)phenyl]ethanone is sourced from PubChem (CID 143761661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).