N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide

C23H29NO6S — CID 3360233

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H29NO6S/c1-4-17-5-8-20(9-6-17)30-15-23(25)24(19-11-12-31(26,27)16-19)14-18-7-10-21(28-2)22(13-18)29-3/h5-10,13,19H,4,11-12,14-16H2,1-3H3
InChIKeyIWKOUUCNBBGRFA-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.86
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide (PubChem CID 3360233) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
PubChem CID3360233
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H29NO6S/c1-4-17-5-8-20(9-6-17)30-15-23(25)24(19-11-12-31(26,27)16-19)14-18-7-10-21(28-2)22(13-18)29-3/h5-10,13,19H,4,11-12,14-16H2,1-3H3
InChIKeyIWKOUUCNBBGRFA-UHFFFAOYSA-N
XLogP2.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
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-(3-methylphenoxy)acetamide
CID 3358655
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide
CID 41096612
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40643273
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
CID 3786234
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4253001

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide (CID 3360233) is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)N(Cc2ccc(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide?
The InChIKey is IWKOUUCNBBGRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-4-17-5-8-20(9-6-17)30-15-23(25)24(19-11-12-31(26,27)16-19)14-18-7-10-21(28-2)22(13-18)29-3/h5-10,13,19H,4,11-12,14-16H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide has a molecular weight of 447.55 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 3360233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).