N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C20H25N5O4+2 — CID 8023803

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N5O4/c26-19(14-24-7-9-25(10-8-24)18-3-1-2-6-21-18)23-20(27)22-15-4-5-16-17(13-15)29-12-11-28-16/h1-6,13H,7-12,14H2,(H2,22,23,26,27)/p+2
InChIKeyWAGIUUDVRJZPTJ-UHFFFAOYSA-P
MW399.45 g/mol
LogP-0.67
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8023803) has the molecular formula C20H25N5O4+2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8023803
Molecular FormulaC20H25N5O4+2
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N5O4/c26-19(14-24-7-9-25(10-8-24)18-3-1-2-6-21-18)23-20(27)22-15-4-5-16-17(13-15)29-12-11-28-16/h1-6,13H,7-12,14H2,(H2,22,23,26,27)/p+2
InChIKeyWAGIUUDVRJZPTJ-UHFFFAOYSA-P
XLogP-0.67
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6958469
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619861
N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 8617123
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 9443894
N-(3,5-dichloro-2-pyridinyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8538799
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
CID 8548671
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8023803) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is WAGIUUDVRJZPTJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H23N5O4/c26-19(14-24-7-9-25(10-8-24)18-3-1-2-6-21-18)23-20(27)22-15-4-5-16-17(13-15)29-12-11-28-16/h1-6,13H,7-12,14H2,(H2,22,23,26,27)/p+2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 399.45 g/mol, XLogP of -0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8023803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).