N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide

C18H23BrN2O2S — CID 86942956

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CN(CCO)CCc1ccccc1
InChIInChI=1S/C18H23BrN2O2S/c1-20(12-17-11-16(19)14-24-17)18(23)13-21(9-10-22)8-7-15-5-3-2-4-6-15/h2-6,11,14,22H,7-10,12-13H2,1H3
InChIKeyYXKRLNJYZKOVPQ-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.01
Rot. Bonds9

About N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide

N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide (PubChem CID 86942956) has the molecular formula C18H23BrN2O2S and a molecular weight of 411.37 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide
PubChem CID86942956
Molecular FormulaC18H23BrN2O2S
Molecular Weight411.37 g/mol
Exact Mass410.07
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CN(CCO)CCc1ccccc1
InChIInChI=1S/C18H23BrN2O2S/c1-20(12-17-11-16(19)14-24-17)18(23)13-21(9-10-22)8-7-15-5-3-2-4-6-15/h2-6,11,14,22H,7-10,12-13H2,1H3
InChIKeyYXKRLNJYZKOVPQ-UHFFFAOYSA-N
XLogP3.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395
N-(cyclohexylmethyl)-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide
CID 86942881
2-[2-aminoethyl(2-phenylethyl)amino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 120871808
2-[2-aminoethyl(2-phenylethyl)amino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide;hydrochloride
CID 120871807
(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylpropanamide
CID 61162616
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-phenylpropanamide
CID 62489282
N-[(4-bromothiophen-2-yl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 47042136
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 54984428
2-[(4-bromophenyl)methyl-(2-phenylethyl)amino]ethanol
CID 86942997
2-[2-hydroxyethyl(2-methoxyethyl)amino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 115613694
N-benzyl-2-[N-(2-hydroxyethyl)anilino]-N-methylacetamide
CID 110877169
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide (CID 86942956) is N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide is CN(Cc1cc(Br)cs1)C(=O)CN(CCO)CCc1ccccc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide?
The InChIKey is YXKRLNJYZKOVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2S/c1-20(12-17-11-16(19)14-24-17)18(23)13-21(9-10-22)8-7-15-5-3-2-4-6-15/h2-6,11,14,22H,7-10,12-13H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide?
N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide has a molecular weight of 411.37 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide is sourced from PubChem (CID 86942956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).