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

C17H21NO3S — CID 118472387

IUPACN-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide
SMILESCOC(NC(=O)CCCc1cccs1)(OC)c1ccccc1
InChIInChI=1S/C17H21NO3S/c1-20-17(21-2,14-8-4-3-5-9-14)18-16(19)12-6-10-15-11-7-13-22-15/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H,18,19)
InChIKeyOTLNZXPDAONTSJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.29
Rot. Bonds8

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

N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide (PubChem CID 118472387) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide
PubChem CID118472387
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide
SMILESCOC(NC(=O)CCCc1cccs1)(OC)c1ccccc1
InChIInChI=1S/C17H21NO3S/c1-20-17(21-2,14-8-4-3-5-9-14)18-16(19)12-6-10-15-11-7-13-22-15/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H,18,19)
InChIKeyOTLNZXPDAONTSJ-UHFFFAOYSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 61261493
2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 114144206
benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate
CID 7980390
N-(2-hydroxy-2-methylpropyl)-4-thiophen-2-ylbutanamide
CID 65109989
N-(1-methoxypropan-2-yl)-4-thiophen-2-ylbutanamide
CID 78785345
3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
CID 65220323
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-thiophen-2-ylbutanamide
CID 61120765
N-(2-methylpropoxy)-4-thiophen-2-ylbutanamide
CID 115409895
4-thiophen-2-yl-N-(2,2,2-trifluoroethoxy)butanamide
CID 81340698
N'-methyl-5-thiophen-2-ylpentanehydrazide
CID 116846588
N-(3-aminobutyl)-4-thiophen-2-ylbutanamide
CID 63253791
N-[4-(2-methoxyphenoxy)phenyl]-4-thiophen-2-ylbutanamide
CID 27901791

Frequently Asked Questions

What is the IUPAC name of N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide (CID 118472387) is N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide is COC(NC(=O)CCCc1cccs1)(OC)c1ccccc1.
What is the InChIKey of N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide?
The InChIKey is OTLNZXPDAONTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-20-17(21-2,14-8-4-3-5-9-14)18-16(19)12-6-10-15-11-7-13-22-15/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H,18,19).
What are the key properties of N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide?
N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide has a molecular weight of 319.43 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 118472387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).