N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide

C15H23BrN2O3 — CID 176633117

IUPACN-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide
SMILES[2H]C([2H])(NC(=O)CCN(C)C)C([2H])([2H])c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C15H23BrN2O3/c1-18(2)8-6-15(19)17-7-5-11-9-14(21-4)12(16)10-13(11)20-3/h9-10H,5-8H2,1-4H3,(H,17,19)/i5D2,7D2
InChIKeyJPHNCFOMUSFBES-CWUGWKFWSA-N
MW363.29 g/mol
LogP2.08
Rot. Bonds8

About N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide

N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide (PubChem CID 176633117) has the molecular formula C15H23BrN2O3 and a molecular weight of 363.29 g/mol. Its IUPAC name is N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide
PubChem CID176633117
Molecular FormulaC15H23BrN2O3
Molecular Weight363.29 g/mol
Exact Mass362.11
IUPAC NameN-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide
SMILES[2H]C([2H])(NC(=O)CCN(C)C)C([2H])([2H])c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C15H23BrN2O3/c1-18(2)8-6-15(19)17-7-5-11-9-14(21-4)12(16)10-13(11)20-3/h9-10H,5-8H2,1-4H3,(H,17,19)/i5D2,7D2
InChIKeyJPHNCFOMUSFBES-CWUGWKFWSA-N
XLogP2.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide with MolForge

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Related Compounds

[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate
CID 176633122
methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
CID 62013666
N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide
CID 176633143
3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60840517
1-(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylmethanamine
CID 13212596
(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913241
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746
2-(3-bromo-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847432
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
CID 2071413
N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 2244920

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide (CID 176633117) is N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide is [2H]C([2H])(NC(=O)CCN(C)C)C([2H])([2H])c1cc(OC)c(Br)cc1OC.
What is the InChIKey of N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide?
The InChIKey is JPHNCFOMUSFBES-CWUGWKFWSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-18(2)8-6-15(19)17-7-5-11-9-14(21-4)12(16)10-13(11)20-3/h9-10H,5-8H2,1-4H3,(H,17,19)/i5D2,7D2.
What are the key properties of N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide?
N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide has a molecular weight of 363.29 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 176633117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).