N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride

C17H26ClN3O3 — CID 3076224

IUPACN-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride
SMILESCCN(CC)CC/N=C(\NC(C)=O)C1COc2ccccc2O1.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-4-20(5-2)11-10-18-17(19-13(3)21)16-12-22-14-8-6-7-9-15(14)23-16;/h6-9,16H,4-5,10-12H2,1-3H3,(H,18,19,21);1H
InChIKeyKDRHNGIUZGJPIN-UHFFFAOYSA-N
MW355.87 g/mol
LogP2.12
Rot. Bonds6

About N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride

N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride (PubChem CID 3076224) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride
PubChem CID3076224
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC NameN-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride
SMILESCCN(CC)CC/N=C(\NC(C)=O)C1COc2ccccc2O1.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-4-20(5-2)11-10-18-17(19-13(3)21)16-12-22-14-8-6-7-9-15(14)23-16;/h6-9,16H,4-5,10-12H2,1-3H3,(H,18,19,21);1H
InChIKeyKDRHNGIUZGJPIN-UHFFFAOYSA-N
XLogP2.12
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride
CID 3076218
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride
CID 24834938
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride
CID 134109585
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone
CID 65350847
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529

Frequently Asked Questions

What is the IUPAC name of N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride?
The IUPAC name of N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride (CID 3076224) is N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride.
What is the SMILES notation for N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride?
The canonical SMILES for N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride is CCN(CC)CC/N=C(\NC(C)=O)C1COc2ccccc2O1.Cl.
What is the InChIKey of N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride?
The InChIKey is KDRHNGIUZGJPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.ClH/c1-4-20(5-2)11-10-18-17(19-13(3)21)16-12-22-14-8-6-7-9-15(14)23-16;/h6-9,16H,4-5,10-12H2,1-3H3,(H,18,19,21);1H.
What are the key properties of N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride?
N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride is sourced from PubChem (CID 3076224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).