N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride

C15H18ClN3O3 — CID 17065336

IUPACN-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
SMILESCl.O=C(NCCCn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3.ClH/c19-15(17-4-1-6-18-7-5-16-11-18)12-2-3-13-14(10-12)21-9-8-20-13;/h2-3,5,7,10-11H,1,4,6,8-9H2,(H,17,19);1H
InChIKeyCTKLQTRZESDBTJ-UHFFFAOYSA-N
MW323.78 g/mol
LogP1.90
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride

N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride (PubChem CID 17065336) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
PubChem CID17065336
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC NameN-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
SMILESCl.O=C(NCCCn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3.ClH/c19-15(17-4-1-6-18-7-5-16-11-18)12-2-3-13-14(10-12)21-9-8-20-13;/h2-3,5,7,10-11H,1,4,6,8-9H2,(H,17,19);1H
InChIKeyCTKLQTRZESDBTJ-UHFFFAOYSA-N
XLogP1.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17395173
N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
CID 110485164
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride (CID 17065336) is N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride is Cl.O=C(NCCCn1ccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The InChIKey is CTKLQTRZESDBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.ClH/c19-15(17-4-1-6-18-7-5-16-11-18)12-2-3-13-14(10-12)21-9-8-20-13;/h2-3,5,7,10-11H,1,4,6,8-9H2,(H,17,19);1H.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride has a molecular weight of 323.78 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride is sourced from PubChem (CID 17065336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).