N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide

C14H21BrN2O3 — CID 176633143

IUPACN-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide
SMILES[2H]C([2H])(NC(C)NC(C)=O)C([2H])([2H])c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C14H21BrN2O3/c1-9(17-10(2)18)16-6-5-11-7-14(20-4)12(15)8-13(11)19-3/h7-9,16H,5-6H2,1-4H3,(H,17,18)/i5D2,6D2
InChIKeyCMUWOTFUYZWJML-NZLXMSDQSA-N
MW349.26 g/mol
LogP2.08
Rot. Bonds7

About N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide

N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide (PubChem CID 176633143) has the molecular formula C14H21BrN2O3 and a molecular weight of 349.26 g/mol. Its IUPAC name is N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide
PubChem CID176633143
Molecular FormulaC14H21BrN2O3
Molecular Weight349.26 g/mol
Exact Mass348.10
IUPAC NameN-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide
SMILES[2H]C([2H])(NC(C)NC(C)=O)C([2H])([2H])c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C14H21BrN2O3/c1-9(17-10(2)18)16-6-5-11-7-14(20-4)12(15)8-13(11)19-3/h7-9,16H,5-6H2,1-4H3,(H,17,18)/i5D2,6D2
InChIKeyCMUWOTFUYZWJML-NZLXMSDQSA-N
XLogP2.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate
CID 176633122
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959
N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide
CID 176633117
(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913241
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol
CID 103706018
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60840517
[(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-yl]azanium
CID 25271630
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
CID 103548086
(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide?
The IUPAC name of N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide (CID 176633143) is N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide?
The canonical SMILES for N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide is [2H]C([2H])(NC(C)NC(C)=O)C([2H])([2H])c1cc(OC)c(Br)cc1OC.
What is the InChIKey of N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide?
The InChIKey is CMUWOTFUYZWJML-NZLXMSDQSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-9(17-10(2)18)16-6-5-11-7-14(20-4)12(15)8-13(11)19-3/h7-9,16H,5-6H2,1-4H3,(H,17,18)/i5D2,6D2.
What are the key properties of N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide?
N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide has a molecular weight of 349.26 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide is sourced from PubChem (CID 176633143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).