[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate

C26H29NO3 — CID 98286596

IUPAC[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1
InChIInChI=1S/C26H29NO3/c1-18-7-9-22(10-8-18)27-23(28)16-30-24(29)26-14-19-11-20(15-26)13-25(12-19,17-26)21-5-3-2-4-6-21/h2-10,19-20H,11-17H2,1H3,(H,27,28)/t19-,20-,25?,26?/m1/s1
InChIKeyREEPGYVYQRKLKO-WSQGFLFRSA-N
MW403.52 g/mol
LogP5.01
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate

[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate (PubChem CID 98286596) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
PubChem CID98286596
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1
InChIInChI=1S/C26H29NO3/c1-18-7-9-22(10-8-18)27-23(28)16-30-24(29)26-14-19-11-20(15-26)13-25(12-19,17-26)21-5-3-2-4-6-21/h2-10,19-20H,11-17H2,1H3,(H,27,28)/t19-,20-,25?,26?/m1/s1
InChIKeyREEPGYVYQRKLKO-WSQGFLFRSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate with MolForge

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 2432351
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98593509
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2451896
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98399653
ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 2103452
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98431869
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate (CID 98286596) is [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate is Cc1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate?
The InChIKey is REEPGYVYQRKLKO-WSQGFLFRSA-N. The full InChI is InChI=1S/C26H29NO3/c1-18-7-9-22(10-8-18)27-23(28)16-30-24(29)26-14-19-11-20(15-26)13-25(12-19,17-26)21-5-3-2-4-6-21/h2-10,19-20H,11-17H2,1H3,(H,27,28)/t19-,20-,25?,26?/m1/s1.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 98286596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).