[4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium

C26H40ClN2O3+ — CID 7249010

IUPAC[4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium
SMILESCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C26H39ClN2O3/c1-23(2,3)29-21(30)13-32-22-19(27)7-17(8-20(22)31-6)12-28-26-11-18-9-24(4,15-26)14-25(5,10-18)16-26/h7-8,18,28H,9-16H2,1-6H3,(H,29,30)/p+1/t18?,24-,25+,26?
InChIKeyVDEMCWLXJPGNDN-WNPZUFKQSA-O
MW464.07 g/mol
LogP4.45
Rot. Bonds7

About [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium

[4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium (PubChem CID 7249010) has the molecular formula C26H40ClN2O3+ and a molecular weight of 464.07 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium
PubChem CID7249010
Molecular FormulaC26H40ClN2O3+
Molecular Weight464.07 g/mol
Exact Mass463.27
IUPAC Name[4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium
SMILESCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C26H39ClN2O3/c1-23(2,3)29-21(30)13-32-22-19(27)7-17(8-20(22)31-6)12-28-26-11-18-9-24(4,15-26)14-25(5,10-18)16-26/h7-8,18,28H,9-16H2,1-6H3,(H,29,30)/p+1/t18?,24-,25+,26?
InChIKeyVDEMCWLXJPGNDN-WNPZUFKQSA-O
XLogP4.45
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.07
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium with MolForge

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Related Compounds

4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 154879223
2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534546
2-[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyclopropylmethyl)acetamide
CID 28898320
2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
CID 19644661
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-methylazanium chloride
CID 44665968
N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
CID 19644670
2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-carbamoylacetamide
CID 28966876
N-tert-butyl-2-[4-(butylaminomethyl)-2-chloro-6-ethoxyphenoxy]acetamide;hydrochloride
CID 2951353
2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
CID 21233301
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7248442
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[(4-fluorophenyl)methyl]azanium
CID 7632298

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium?
The IUPAC name of [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium (CID 7249010) is [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium.
What is the SMILES notation for [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium?
The canonical SMILES for [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium is COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium?
The InChIKey is VDEMCWLXJPGNDN-WNPZUFKQSA-O. The full InChI is InChI=1S/C26H39ClN2O3/c1-23(2,3)29-21(30)13-32-22-19(27)7-17(8-20(22)31-6)12-28-26-11-18-9-24(4,15-26)14-25(5,10-18)16-26/h7-8,18,28H,9-16H2,1-6H3,(H,29,30)/p+1/t18?,24-,25+,26?.
What are the key properties of [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium?
[4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium has a molecular weight of 464.07 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxyphenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium is sourced from PubChem (CID 7249010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).