N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide

C17H26N2O3S — CID 75471432

IUPACN-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide
SMILESCc1ccc(NC(=O)CC(C)NCC2CCCS2(=O)=O)c(C)c1
InChIInChI=1S/C17H26N2O3S/c1-12-6-7-16(13(2)9-12)19-17(20)10-14(3)18-11-15-5-4-8-23(15,21)22/h6-7,9,14-15,18H,4-5,8,10-11H2,1-3H3,(H,19,20)
InChIKeyUREDVQBSNCSMDS-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.19
Rot. Bonds6

About N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide

N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide (PubChem CID 75471432) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide
PubChem CID75471432
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide
SMILESCc1ccc(NC(=O)CC(C)NCC2CCCS2(=O)=O)c(C)c1
InChIInChI=1S/C17H26N2O3S/c1-12-6-7-16(13(2)9-12)19-17(20)10-14(3)18-11-15-5-4-8-23(15,21)22/h6-7,9,14-15,18H,4-5,8,10-11H2,1-3H3,(H,19,20)
InChIKeyUREDVQBSNCSMDS-UHFFFAOYSA-N
XLogP2.19
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-3-methylpentanamide
CID 54564506
2-(cyclopropylmethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 54924969
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949072
N-(2,4-dimethylphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670598
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203
N-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 103657286
N-cyclopropyl-N'-(2,4-dimethylphenyl)propanediamide
CID 108941058
N-(4-chloro-2-methylphenyl)-3-(ethylamino)butanamide
CID 62837174
2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 6456804
2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid
CID 122041844
(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 6937047

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide (CID 75471432) is N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide is Cc1ccc(NC(=O)CC(C)NCC2CCCS2(=O)=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide?
The InChIKey is UREDVQBSNCSMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-6-7-16(13(2)9-12)19-17(20)10-14(3)18-11-15-5-4-8-23(15,21)22/h6-7,9,14-15,18H,4-5,8,10-11H2,1-3H3,(H,19,20).
What are the key properties of N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide?
N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide has a molecular weight of 338.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide is sourced from PubChem (CID 75471432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).