N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide

C17H20BrNO3S — CID 55801604

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide
SMILESCCOc1ccccc1OCCCC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C17H20BrNO3S/c1-2-21-15-6-3-4-7-16(15)22-9-5-8-17(20)19-11-14-10-13(18)12-23-14/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3,(H,19,20)
InChIKeyISRPEKVFUBMAJC-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.38
Rot. Bonds9

About N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide

N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide (PubChem CID 55801604) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide
PubChem CID55801604
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide
SMILESCCOc1ccccc1OCCCC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C17H20BrNO3S/c1-2-21-15-6-3-4-7-16(15)22-9-5-8-17(20)19-11-14-10-13(18)12-23-14/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3,(H,19,20)
InChIKeyISRPEKVFUBMAJC-UHFFFAOYSA-N
XLogP4.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 47058897
N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394
4-(2-ethoxyphenoxy)-N-ethylbutanamide
CID 78781225
N-[(4-bromothiophen-2-yl)methyl]dodecanamide
CID 65426710
4-(2-ethoxyphenoxy)-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 134056527
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline
CID 28972860
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyphenyl)acetamide
CID 47250123
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)butanamide
CID 26071027
N-[3-[[4-(2-ethoxyphenoxy)butanoylamino]methyl]phenyl]furan-2-carboxamide
CID 39228981
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-(2-ethoxyphenoxy)butanamide
CID 24506331
4-(2-bromophenoxy)-N'-[2-(2-ethoxyphenoxy)acetyl]butanehydrazide
CID 55738830
4-(2-ethoxyphenoxy)-N-(2-ethoxyphenyl)butanamide
CID 7935064

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide (CID 55801604) is N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide is CCOc1ccccc1OCCCC(=O)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide?
The InChIKey is ISRPEKVFUBMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-2-21-15-6-3-4-7-16(15)22-9-5-8-17(20)19-11-14-10-13(18)12-23-14/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3,(H,19,20).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide?
N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide has a molecular weight of 398.32 g/mol, XLogP of 4.38, 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]-4-(2-ethoxyphenoxy)butanamide is sourced from PubChem (CID 55801604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).