5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H25N3O4 — CID 119394320

IUPAC5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCCN2CCNCC2)cc2c1OCCO2
InChIInChI=1S/C17H25N3O4/c1-22-14-11-13(12-15-16(14)24-10-9-23-15)17(21)19-3-2-6-20-7-4-18-5-8-20/h11-12,18H,2-10H2,1H3,(H,19,21)
InChIKeyGHSKPVMGRBKRFM-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.49
Rot. Bonds6

About 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 119394320) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID119394320
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCCN2CCNCC2)cc2c1OCCO2
InChIInChI=1S/C17H25N3O4/c1-22-14-11-13(12-15-16(14)24-10-9-23-15)17(21)19-3-2-6-20-7-4-18-5-8-20/h11-12,18H,2-10H2,1H3,(H,19,21)
InChIKeyGHSKPVMGRBKRFM-UHFFFAOYSA-N
XLogP0.49
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.49
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-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide
CID 119394256
3-chloro-4-ethoxy-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 119391318
4-ethoxy-3-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392200
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403665
N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 71879810
3-(difluoromethoxy)-4-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391951
4-bromo-2-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 81464328
N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 119391345
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582
N-[2-(4-butoxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55752152
4-bromo-3,5-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide
CID 55742240

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 119394320) is 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NCCCN2CCNCC2)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is GHSKPVMGRBKRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-22-14-11-13(12-15-16(14)24-10-9-23-15)17(21)19-3-2-6-20-7-4-18-5-8-20/h11-12,18H,2-10H2,1H3,(H,19,21).
What are the key properties of 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 119394320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).