2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C30H39BrN2O3 — CID 124546901

IUPAC2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C30H39BrN2O3/c1-5-35-25-11-21(15-32-30-14-22-12-28(3,18-30)17-29(4,13-22)19-30)10-24(31)27(25)36-16-26(34)33-23-8-6-20(2)7-9-23/h6-11,22,32H,5,12-19H2,1-4H3,(H,33,34)/t22?,28-,29+,30?
InChIKeyHLZDJFJFXYSKNT-HCWJTZRGSA-N
MW555.56 g/mol
LogP7.01
Rot. Bonds9

About 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 124546901) has the molecular formula C30H39BrN2O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID124546901
Molecular FormulaC30H39BrN2O3
Molecular Weight555.56 g/mol
Exact Mass554.21
IUPAC Name2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C30H39BrN2O3/c1-5-35-25-11-21(15-32-30-14-22-12-28(3,18-30)17-29(4,13-22)19-30)10-24(31)27(25)36-16-26(34)33-23-8-6-20(2)7-9-23/h6-11,22,32H,5,12-19H2,1-4H3,(H,33,34)/t22?,28-,29+,30?
InChIKeyHLZDJFJFXYSKNT-HCWJTZRGSA-N
XLogP7.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51992982
2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 154879223
2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531987
2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539421
2-[2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539484
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528754
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126256661
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539326
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 17055425

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 124546901) is 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is HLZDJFJFXYSKNT-HCWJTZRGSA-N. The full InChI is InChI=1S/C30H39BrN2O3/c1-5-35-25-11-21(15-32-30-14-22-12-28(3,18-30)17-29(4,13-22)19-30)10-24(31)27(25)36-16-26(34)33-23-8-6-20(2)7-9-23/h6-11,22,32H,5,12-19H2,1-4H3,(H,33,34)/t22?,28-,29+,30?.
What are the key properties of 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 555.56 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 124546901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).