N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide

C18H21NO3S — CID 43062586

IUPACN-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCCOCc1ccccc1CNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H21NO3S/c1-2-22-13-15-7-4-3-6-14(15)12-19-18(21)10-9-16(20)17-8-5-11-23-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,19,21)
InChIKeyAPRMBOQFEXKEEG-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.56
Rot. Bonds9

About N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide

N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 43062586) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID43062586
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCCOCc1ccccc1CNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H21NO3S/c1-2-22-13-15-7-4-3-6-14(15)12-19-18(21)10-9-16(20)17-8-5-11-23-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,19,21)
InChIKeyAPRMBOQFEXKEEG-UHFFFAOYSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9104484
4-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]butanamide
CID 63308069
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357
N-[[2-(methoxymethyl)phenyl]methyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 32603425
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
4-amino-N-[[2-(propoxymethyl)phenyl]methyl]pentanamide
CID 120560690
N-[[2-(ethoxymethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 37398778
N-[[2-(ethoxymethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55596990
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111440852
2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-2-methylpropanamide
CID 61266399
N-(furan-2-ylmethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 18108046
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570

Frequently Asked Questions

What is the IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide (CID 43062586) is N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide is CCOCc1ccccc1CNC(=O)CCC(=O)c1cccs1.
What is the InChIKey of N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is APRMBOQFEXKEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-2-22-13-15-7-4-3-6-14(15)12-19-18(21)10-9-16(20)17-8-5-11-23-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,19,21).
What are the key properties of N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 331.44 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 43062586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).