N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide

C18H26N2O5S — CID 108964259

IUPACN-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
SMILESCOc1ccccc1CCNC(=O)C(C)(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O5S/c1-18(2,17(22)20-14-9-11-26(23,24)12-14)16(21)19-10-8-13-6-4-5-7-15(13)25-3/h4-7,14H,8-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyRZVBALBSLFNHMA-UHFFFAOYSA-N
MW382.48 g/mol
LogP0.68
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide

N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide (PubChem CID 108964259) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
PubChem CID108964259
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
SMILESCOc1ccccc1CCNC(=O)C(C)(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O5S/c1-18(2,17(22)20-14-9-11-26(23,24)12-14)16(21)19-10-8-13-6-4-5-7-15(13)25-3/h4-7,14H,8-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyRZVBALBSLFNHMA-UHFFFAOYSA-N
XLogP0.68
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025229
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108964648
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308551
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyridine-4-carboxamide
CID 109172781
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871037
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976171
N-butyl-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108957803
N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 15179102
5-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109236584
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351226
N-[2-(4-fluorophenyl)ethyl]-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964149

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide (CID 108964259) is N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide is COc1ccccc1CCNC(=O)C(C)(C)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide?
The InChIKey is RZVBALBSLFNHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-18(2,17(22)20-14-9-11-26(23,24)12-14)16(21)19-10-8-13-6-4-5-7-15(13)25-3/h4-7,14H,8-12H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide?
N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide has a molecular weight of 382.48 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 108964259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).