N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide

C21H29NO — CID 3647377

IUPACN-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C21H29NO/c1-13-4-5-19(14(2)6-13)20(23)22-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h4-6,15-18H,7-12H2,1-3H3,(H,22,23)
InChIKeyPXGGAAQQESPGFE-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.64
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide

N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide (PubChem CID 3647377) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide
PubChem CID3647377
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C21H29NO/c1-13-4-5-19(14(2)6-13)20(23)22-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h4-6,15-18H,7-12H2,1-3H3,(H,22,23)
InChIKeyPXGGAAQQESPGFE-UHFFFAOYSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide
CID 7929646
N-[(1R)-1-(1-adamantyl)ethyl]-2,4-difluorobenzamide
CID 7689217
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
CID 3608533
N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
CID 7695324
N-[(1S)-1-(1-adamantyl)ethyl]-5-methylthiophene-2-carboxamide
CID 8025209
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352
N'-[1-(1-adamantyl)ethyl]-N-(2-hydroxy-5-methylphenyl)oxamide
CID 108509078
N-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-methylbenzamide
CID 46557706
N-[(1S)-1-(1-adamantyl)ethyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 7371510
1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea
CID 8614549
N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide
CID 7929248

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide (CID 3647377) is N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(C)c1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide?
The InChIKey is PXGGAAQQESPGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-13-4-5-19(14(2)6-13)20(23)22-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h4-6,15-18H,7-12H2,1-3H3,(H,22,23).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide?
N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide has a molecular weight of 311.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 3647377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).