N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide

C21H27F2NO3 — CID 55738276

IUPACN-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1OC(F)F
InChIInChI=1S/C21H27F2NO3/c1-12(21-9-13-5-14(10-21)7-15(6-13)11-21)24-19(25)16-3-4-17(26-2)18(8-16)27-20(22)23/h3-4,8,12-15,20H,5-7,9-11H2,1-2H3,(H,24,25)
InChIKeyVWGIYJQNVXJTJI-UHFFFAOYSA-N
MW379.45 g/mol
LogP4.63
Rot. Bonds6

About N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide

N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide (PubChem CID 55738276) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide
PubChem CID55738276
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1OC(F)F
InChIInChI=1S/C21H27F2NO3/c1-12(21-9-13-5-14(10-21)7-15(6-13)11-21)24-19(25)16-3-4-17(26-2)18(8-16)27-20(22)23/h3-4,8,12-15,20H,5-7,9-11H2,1-2H3,(H,24,25)
InChIKeyVWGIYJQNVXJTJI-UHFFFAOYSA-N
XLogP4.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241
N-[(1R)-1-(1-adamantyl)ethyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 51544551
N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
CID 7695324
N-[(1R)-1-(1-adamantyl)ethyl]-2,6-dimethoxybenzamide
CID 7302966
N-[1-(1-adamantyl)ethyl]-3,5-dimethoxybenzamide
CID 2834608
N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
CID 40783712
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 124528243
N-[1-(1-adamantyl)ethyl]-3,5-difluorobenzamide
CID 3958773
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
CID 3608533
N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide
CID 7860707

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide (CID 55738276) is N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide is COc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1OC(F)F.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide?
The InChIKey is VWGIYJQNVXJTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO3/c1-12(21-9-13-5-14(10-21)7-15(6-13)11-21)24-19(25)16-3-4-17(26-2)18(8-16)27-20(22)23/h3-4,8,12-15,20H,5-7,9-11H2,1-2H3,(H,24,25).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide?
N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide has a molecular weight of 379.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide is sourced from PubChem (CID 55738276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).