2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride

C27H42BrClN2O3 — CID 154879223

IUPAC2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
SMILESCCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)cc(Br)c1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C27H41BrN2O3.ClH/c1-7-32-21-9-18(8-20(28)23(21)33-14-22(31)30-24(2,3)4)13-29-27-12-19-10-25(5,16-27)15-26(6,11-19)17-27;/h8-9,19,29H,7,10-17H2,1-6H3,(H,30,31);1H
InChIKeyRPVIYVIXYCRCEO-UHFFFAOYSA-N
MW558.00 g/mol
LogP6.40
Rot. Bonds8

About 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride

2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride (PubChem CID 154879223) has the molecular formula C27H42BrClN2O3 and a molecular weight of 558.00 g/mol. Its IUPAC name is 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
PubChem CID154879223
Molecular FormulaC27H42BrClN2O3
Molecular Weight558.00 g/mol
Exact Mass556.21
IUPAC Name2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
SMILESCCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)cc(Br)c1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C27H41BrN2O3.ClH/c1-7-32-21-9-18(8-20(28)23(21)33-14-22(31)30-24(2,3)4)13-29-27-12-19-10-25(5,16-27)15-26(6,11-19)17-27;/h8-9,19,29H,7,10-17H2,1-6H3,(H,30,31);1H
InChIKeyRPVIYVIXYCRCEO-UHFFFAOYSA-N
XLogP6.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 124546901
2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534546
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 1017387
2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51992982
(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 17055425
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947
[4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium
CID 7249010
N-tert-butyl-2-[4-(butylaminomethyl)-2-chloro-6-ethoxyphenoxy]acetamide;hydrochloride
CID 2951353
2-[4-[(1-adamantylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 126460198
N-[[3-bromo-4-(cyclopropylmethoxy)-5-ethoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062834

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride?
The IUPAC name of 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride (CID 154879223) is 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride.
What is the SMILES notation for 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride?
The canonical SMILES for 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride is CCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)cc(Br)c1OCC(=O)NC(C)(C)C.Cl.
What is the InChIKey of 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride?
The InChIKey is RPVIYVIXYCRCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BrN2O3.ClH/c1-7-32-21-9-18(8-20(28)23(21)33-14-22(31)30-24(2,3)4)13-29-27-12-19-10-25(5,16-27)15-26(6,11-19)17-27;/h8-9,19,29H,7,10-17H2,1-6H3,(H,30,31);1H.
What are the key properties of 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride?
2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride has a molecular weight of 558.00 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride is sourced from PubChem (CID 154879223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).