3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide

C17H26N2O5S — CID 109026297

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1ccc(CCNCCC(=O)NC2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C17H26N2O5S/c1-23-15-4-3-13(11-16(15)24-2)5-8-18-9-6-17(20)19-14-7-10-25(21,22)12-14/h3-4,11,14,18H,5-10,12H2,1-2H3,(H,19,20)
InChIKeyNDRLWNYRZUJKRZ-UHFFFAOYSA-N
MW370.47 g/mol
LogP0.53
Rot. Bonds9

About 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 109026297) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID109026297
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1ccc(CCNCCC(=O)NC2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C17H26N2O5S/c1-23-15-4-3-13(11-16(15)24-2)5-8-18-9-6-17(20)19-14-7-10-25(21,22)12-14/h3-4,11,14,18H,5-10,12H2,1-2H3,(H,19,20)
InChIKeyNDRLWNYRZUJKRZ-UHFFFAOYSA-N
XLogP0.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111589504
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27097814
2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113165584
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
N-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18144581
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 109026297) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide is COc1ccc(CCNCCC(=O)NC2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is NDRLWNYRZUJKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-23-15-4-3-13(11-16(15)24-2)5-8-18-9-6-17(20)19-14-7-10-25(21,22)12-14/h3-4,11,14,18H,5-10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 370.47 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 109026297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).