N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide

C17H27N3O3+2 — CID 5081244

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
SMILESCC[NH+]1CC[NH+](CCC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H25N3O3/c1-2-19-7-9-20(10-8-19)6-5-17(21)18-14-3-4-15-16(13-14)23-12-11-22-15/h3-4,13H,2,5-12H2,1H3,(H,18,21)/p+2
InChIKeyRCMZYRDQHKAVHQ-UHFFFAOYSA-P
MW321.42 g/mol
LogP-1.41
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide (PubChem CID 5081244) has the molecular formula C17H27N3O3+2 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
PubChem CID5081244
Molecular FormulaC17H27N3O3+2
Molecular Weight321.42 g/mol
Exact Mass321.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
SMILESCC[NH+]1CC[NH+](CCC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H25N3O3/c1-2-19-7-9-20(10-8-19)6-5-17(21)18-14-3-4-15-16(13-14)23-12-11-22-15/h3-4,13H,2,5-12H2,1H3,(H,18,21)/p+2
InChIKeyRCMZYRDQHKAVHQ-UHFFFAOYSA-P
XLogP-1.41
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ium-4-ylpropanamide
CID 5094869
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-(1,3-benzodioxol-5-yl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 6934884
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide;hydrochloride
CID 120558603
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pentylamino)propanamide
CID 109032304
3-[acetyl(propyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113115082
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide (CID 5081244) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide is CC[NH+]1CC[NH+](CCC(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide?
The InChIKey is RCMZYRDQHKAVHQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H25N3O3/c1-2-19-7-9-20(10-8-19)6-5-17(21)18-14-3-4-15-16(13-14)23-12-11-22-15/h3-4,13H,2,5-12H2,1H3,(H,18,21)/p+2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide has a molecular weight of 321.42 g/mol, XLogP of -1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide is sourced from PubChem (CID 5081244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).