ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate

C28H33NO4 — CID 23996001

IUPACethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate
SMILESCCOC(=O)CC12CC3CC(C1)CC(c1ccc(NC(=O)c4ccc(OC)cc4)cc1)(C3)C2
InChIInChI=1S/C28H33NO4/c1-3-33-25(30)17-27-13-19-12-20(14-27)16-28(15-19,18-27)22-6-8-23(9-7-22)29-26(31)21-4-10-24(32-2)11-5-21/h4-11,19-20H,3,12-18H2,1-2H3,(H,29,31)
InChIKeySZNWCGYPTGLIMY-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.74
Rot. Bonds7

About ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate

ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate (PubChem CID 23996001) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate
PubChem CID23996001
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Nameethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate
SMILESCCOC(=O)CC12CC3CC(C1)CC(c1ccc(NC(=O)c4ccc(OC)cc4)cc1)(C3)C2
InChIInChI=1S/C28H33NO4/c1-3-33-25(30)17-27-13-19-12-20(14-27)16-28(15-19,18-27)22-6-8-23(9-7-22)29-26(31)21-4-10-24(32-2)11-5-21/h4-11,19-20H,3,12-18H2,1-2H3,(H,29,31)
InChIKeySZNWCGYPTGLIMY-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide
CID 3587184
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
[2-(4-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126908
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839277
methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate
CID 155134704
N-ethyl-4-[(4-methoxybenzoyl)amino]benzamide
CID 17234279
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
CID 89227542
4-hydrazinyl-N-(4-methoxyphenyl)benzamide
CID 62237684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate?
The IUPAC name of ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate (CID 23996001) is ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate is CCOC(=O)CC12CC3CC(C1)CC(c1ccc(NC(=O)c4ccc(OC)cc4)cc1)(C3)C2.
What is the InChIKey of ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate?
The InChIKey is SZNWCGYPTGLIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-3-33-25(30)17-27-13-19-12-20(14-27)16-28(15-19,18-27)22-6-8-23(9-7-22)29-26(31)21-4-10-24(32-2)11-5-21/h4-11,19-20H,3,12-18H2,1-2H3,(H,29,31).
What are the key properties of ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate?
ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate has a molecular weight of 447.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate is sourced from PubChem (CID 23996001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).