N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide

C18H27NO5S — CID 3360229

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
SMILESCOc1ccc(CN(C(=O)CC(C)C)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C18H27NO5S/c1-13(2)9-18(20)19(15-7-8-25(21,22)12-15)11-14-5-6-16(23-3)17(10-14)24-4/h5-6,10,13,15H,7-9,11-12H2,1-4H3
InChIKeyPMNKZYOOJQMSIR-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.27
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide

N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide (PubChem CID 3360229) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
PubChem CID3360229
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
SMILESCOc1ccc(CN(C(=O)CC(C)C)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C18H27NO5S/c1-13(2)9-18(20)19(15-7-8-25(21,22)12-15)11-14-5-6-16(23-3)17(10-14)24-4/h5-6,10,13,15H,7-9,11-12H2,1-4H3
InChIKeyPMNKZYOOJQMSIR-UHFFFAOYSA-N
XLogP2.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3360224
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 3360233
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 40625096
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenoxy)acetamide
CID 3358655
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 40871138
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3781046
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-methylbutanamide
CID 19629245
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 35180918
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7123351
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011050

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide (CID 3360229) is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide is COc1ccc(CN(C(=O)CC(C)C)C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The InChIKey is PMNKZYOOJQMSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-13(2)9-18(20)19(15-7-8-25(21,22)12-15)11-14-5-6-16(23-3)17(10-14)24-4/h5-6,10,13,15H,7-9,11-12H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide has a molecular weight of 369.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide is sourced from PubChem (CID 3360229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).