2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid

C19H29N3O7 — CID 175652974

IUPAC2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid
SMILESCCN(CC)CCCNCC(=O)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O
InChIInChI=1S/C17H27N3O3.C2H2O4/c1-3-20(4-2)9-5-8-18-13-17(21)19-14-6-7-15-16(12-14)23-11-10-22-15;3-1(4)2(5)6/h6-7,12,18H,3-5,8-11,13H2,1-2H3,(H,19,21);(H,3,4)(H,5,6)
InChIKeyFJWNRBCVCZKECR-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.87
Rot. Bonds9

About 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid

2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid (PubChem CID 175652974) has the molecular formula C19H29N3O7 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid
PubChem CID175652974
Molecular FormulaC19H29N3O7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Name2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid
SMILESCCN(CC)CCCNCC(=O)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O
InChIInChI=1S/C17H27N3O3.C2H2O4/c1-3-20(4-2)9-5-8-18-13-17(21)19-14-6-7-15-16(12-14)23-11-10-22-15;3-1(4)2(5)6/h6-7,12,18H,3-5,8-11,13H2,1-2H3,(H,19,21);(H,3,4)(H,5,6)
InChIKeyFJWNRBCVCZKECR-UHFFFAOYSA-N
XLogP0.87
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
CID 565773
Dfc-cooh
CID 86079719
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)acetamide
CID 868039
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 1534538
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-N'-(2-phenylethyl)ethane-1,2-diamide
CID 3154023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 3365341
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-phenoxyacetate
CID 4461285
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4875126
2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 4883942
N-Cyclopropyl-N'-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-oxalamide
CID 7584944
N-(3-methoxyphenyl)-2-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]acetamide;oxalic acid
CID 16246810
N-(tert-Butylcarbamoyl-methyl)-N-cyclopropyl-N'-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-oxalamide
CID 24792459

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid?
The IUPAC name of 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid (CID 175652974) is 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid?
The canonical SMILES for 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid is CCN(CC)CCCNCC(=O)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O.
What is the InChIKey of 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid?
The InChIKey is FJWNRBCVCZKECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.C2H2O4/c1-3-20(4-2)9-5-8-18-13-17(21)19-14-6-7-15-16(12-14)23-11-10-22-15;3-1(4)2(5)6/h6-7,12,18H,3-5,8-11,13H2,1-2H3,(H,19,21);(H,3,4)(H,5,6).
What are the key properties of 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid?
2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid has a molecular weight of 411.46 g/mol, XLogP of 0.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid is sourced from PubChem (CID 175652974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).