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

C17H19NO2S — CID 78781706

IUPACN-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCc1ccccc1CN(C)C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H19NO2S/c1-13-6-3-4-7-14(13)12-18(2)17(20)10-9-15(19)16-8-5-11-21-16/h3-8,11H,9-10,12H2,1-2H3
InChIKeyBXAGKXZWJDECPE-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.68
Rot. Bonds6

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

N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 78781706) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID78781706
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCc1ccccc1CN(C)C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H19NO2S/c1-13-6-3-4-7-14(13)12-18(2)17(20)10-9-15(19)16-8-5-11-21-16/h3-8,11H,9-10,12H2,1-2H3
InChIKeyBXAGKXZWJDECPE-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-methyl-4-oxo-4-thiophen-2-ylbutanamide
CID 78768555
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161
N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9104484
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 43578823
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 55397454
N-methyl-4-oxo-N-phenyl-4-thiophen-2-ylbutanamide
CID 94102437
N-[4-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 38035313
5-chloro-N-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 43578825
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
N-[(2S)-1-[methyl-[(2-methylphenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24546913
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide
CID 60609811

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide (CID 78781706) is N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide is Cc1ccccc1CN(C)C(=O)CCC(=O)c1cccs1.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is BXAGKXZWJDECPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-6-3-4-7-14(13)12-18(2)17(20)10-9-15(19)16-8-5-11-21-16/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide?
N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 301.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 78781706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).