N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide

C22H31NO4 — CID 7695324

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H31NO4/c1-13(22-10-14-5-15(11-22)7-16(6-14)12-22)23-21(24)17-8-19(26-3)20(27-4)9-18(17)25-2/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,23,24)/t13-,14?,15?,16?,22?/m1/s1
InChIKeyLCGZHRGXGFXCCX-ZHHULCEESA-N
MW373.49 g/mol
LogP4.05
Rot. Bonds6

About N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide

N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide (PubChem CID 7695324) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
PubChem CID7695324
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H31NO4/c1-13(22-10-14-5-15(11-22)7-16(6-14)12-22)23-21(24)17-8-19(26-3)20(27-4)9-18(17)25-2/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,23,24)/t13-,14?,15?,16?,22?/m1/s1
InChIKeyLCGZHRGXGFXCCX-ZHHULCEESA-N
XLogP4.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]-2,4-difluorobenzamide
CID 7689217
N-[(1R)-1-(1-adamantyl)ethyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 51544551
N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 55738276
N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide
CID 3647377
1-[1-(1-adamantyl)ethyl]-3-(2-methoxyphenyl)urea
CID 108866526
N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
CID 40783712
N-[1-(1-adamantyl)propyl]-3-methoxynaphthalene-2-carboxamide
CID 3935964
N-[1-(1-adamantyl)ethyl]-3,5-difluorobenzamide
CID 3958773
N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide
CID 7929646
1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 108875476

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide (CID 7695324) is N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide is COc1cc(OC)c(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide?
The InChIKey is LCGZHRGXGFXCCX-ZHHULCEESA-N. The full InChI is InChI=1S/C22H31NO4/c1-13(22-10-14-5-15(11-22)7-16(6-14)12-22)23-21(24)17-8-19(26-3)20(27-4)9-18(17)25-2/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,23,24)/t13-,14?,15?,16?,22?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide has a molecular weight of 373.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide is sourced from PubChem (CID 7695324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).