2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide

C17H18BrN3OS — CID 55739001

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESCN(CC(=O)N(CCC#N)c1ccccc1)Cc1cc(Br)cs1
InChIInChI=1S/C17H18BrN3OS/c1-20(11-16-10-14(18)13-23-16)12-17(22)21(9-5-8-19)15-6-3-2-4-7-15/h2-4,6-7,10,13H,5,9,11-12H2,1H3
InChIKeyWSWWZSPQXFNWIQ-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.89
Rot. Bonds7

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide

2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide (PubChem CID 55739001) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide
PubChem CID55739001
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESCN(CC(=O)N(CCC#N)c1ccccc1)Cc1cc(Br)cs1
InChIInChI=1S/C17H18BrN3OS/c1-20(11-16-10-14(18)13-23-16)12-17(22)21(9-5-8-19)15-6-3-2-4-7-15/h2-4,6-7,10,13H,5,9,11-12H2,1H3
InChIKeyWSWWZSPQXFNWIQ-UHFFFAOYSA-N
XLogP3.89
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 41303395
N-(2-cyanoethyl)-2-[methyl(1-thiophen-2-ylethyl)amino]-N-phenylacetamide
CID 51271554
N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide
CID 24565615
N-(2-cyanoethyl)-2-[methyl(naphthalen-1-yl)amino]-N-phenylacetamide
CID 60570475
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18126857
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide
CID 87016445
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylphenyl)ethanone
CID 62052681
N-benzyl-2-[cyanomethyl(methyl)amino]-N-phenylacetamide
CID 60617067
3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395
2-[(2-bromophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60691148
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide (CID 55739001) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide is CN(CC(=O)N(CCC#N)c1ccccc1)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide?
The InChIKey is WSWWZSPQXFNWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-20(11-16-10-14(18)13-23-16)12-17(22)21(9-5-8-19)15-6-3-2-4-7-15/h2-4,6-7,10,13H,5,9,11-12H2,1H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide has a molecular weight of 392.32 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanoethyl)-N-phenylacetamide is sourced from PubChem (CID 55739001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).