N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

C22H30N2O2S — CID 55855300

IUPACN-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCCN(CC)Cc1cccc(CNC(=O)CCC(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C22H30N2O2S/c1-5-24(6-2)15-19-9-7-8-18(13-19)14-23-22(26)11-10-21(25)20-12-16(3)27-17(20)4/h7-9,12-13H,5-6,10-11,14-15H2,1-4H3,(H,23,26)
InChIKeyRSFPHXWBFXJBMK-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.49
Rot. Bonds10

About N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (PubChem CID 55855300) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
PubChem CID55855300
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCCN(CC)Cc1cccc(CNC(=O)CCC(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C22H30N2O2S/c1-5-24(6-2)15-19-9-7-8-18(13-19)14-23-22(26)11-10-21(25)20-12-16(3)27-17(20)4/h7-9,12-13H,5-6,10-11,14-15H2,1-4H3,(H,23,26)
InChIKeyRSFPHXWBFXJBMK-UHFFFAOYSA-N
XLogP4.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 2529350
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4-ethylphenyl)propanamide
CID 55768894
4-(2,5-dimethylthiophen-3-yl)-N-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanamide
CID 87041467
N-[[3-(diethylaminomethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56545187
N-[[3-(diethylaminomethyl)phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 120703880
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 47076234
N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565324
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55769274
2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid
CID 120687425
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 78867396
3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide
CID 113385133
4-(2,5-dimethylthiophen-3-yl)-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxobutanamide
CID 55858632

Frequently Asked Questions

What is the IUPAC name of N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The IUPAC name of N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (CID 55855300) is N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.
What is the SMILES notation for N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The canonical SMILES for N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is CCN(CC)Cc1cccc(CNC(=O)CCC(=O)c2cc(C)sc2C)c1.
What is the InChIKey of N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The InChIKey is RSFPHXWBFXJBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-5-24(6-2)15-19-9-7-8-18(13-19)14-23-22(26)11-10-21(25)20-12-16(3)27-17(20)4/h7-9,12-13H,5-6,10-11,14-15H2,1-4H3,(H,23,26).
What are the key properties of N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide has a molecular weight of 386.56 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is sourced from PubChem (CID 55855300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).