N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide

C13H21BrN2O2S — CID 111334200

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
SMILESCCN(CC(=O)NCc1cc(Br)cs1)CC(C)(C)O
InChIInChI=1S/C13H21BrN2O2S/c1-4-16(9-13(2,3)18)7-12(17)15-6-11-5-10(14)8-19-11/h5,8,18H,4,6-7,9H2,1-3H3,(H,15,17)
InChIKeyCELCBUSTLGLXFM-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.22
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide

N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide (PubChem CID 111334200) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
PubChem CID111334200
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
SMILESCCN(CC(=O)NCc1cc(Br)cs1)CC(C)(C)O
InChIInChI=1S/C13H21BrN2O2S/c1-4-16(9-13(2,3)18)7-12(17)15-6-11-5-10(14)8-19-11/h5,8,18H,4,6-7,9H2,1-3H3,(H,15,17)
InChIKeyCELCBUSTLGLXFM-UHFFFAOYSA-N
XLogP2.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide (CID 111334200) is N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide is CCN(CC(=O)NCc1cc(Br)cs1)CC(C)(C)O.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide?
The InChIKey is CELCBUSTLGLXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-4-16(9-13(2,3)18)7-12(17)15-6-11-5-10(14)8-19-11/h5,8,18H,4,6-7,9H2,1-3H3,(H,15,17).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide?
N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide has a molecular weight of 349.29 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide is sourced from PubChem (CID 111334200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).