N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride

C16H24ClN3O3 — CID 119391345

IUPACN-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1cccc2c1OCCO2
InChIInChI=1S/C16H23N3O3.ClH/c20-16(18-5-2-8-19-9-6-17-7-10-19)13-3-1-4-14-15(13)22-12-11-21-14;/h1,3-4,17H,2,5-12H2,(H,18,20);1H
InChIKeyPIMAUWKYFRQEJN-UHFFFAOYSA-N
MW341.84 g/mol
LogP0.90
Rot. Bonds5

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

N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride (PubChem CID 119391345) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
PubChem CID119391345
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC NameN-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1cccc2c1OCCO2
InChIInChI=1S/C16H23N3O3.ClH/c20-16(18-5-2-8-19-9-6-17-7-10-19)13-3-1-4-14-15(13)22-12-11-21-14;/h1,3-4,17H,2,5-12H2,(H,18,20);1H
InChIKeyPIMAUWKYFRQEJN-UHFFFAOYSA-N
XLogP0.90
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443287
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-(2-piperidin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60902424
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119394320
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402
2-(4-fluorobenzoyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390823
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391123
2,3,4-trifluoro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392644
N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide
CID 119393290
N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67449687
N-(3-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 119391130

Frequently Asked Questions

What is the IUPAC name of N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
The IUPAC name of N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride (CID 119391345) is N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
The canonical SMILES for N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride is Cl.O=C(NCCCN1CCNCC1)c1cccc2c1OCCO2.
What is the InChIKey of N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
The InChIKey is PIMAUWKYFRQEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.ClH/c20-16(18-5-2-8-19-9-6-17-7-10-19)13-3-1-4-14-15(13)22-12-11-21-14;/h1,3-4,17H,2,5-12H2,(H,18,20);1H.
What are the key properties of N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride is sourced from PubChem (CID 119391345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).