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

C15H17N3O3 — CID 652033

IUPACN-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3/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)
InChIKeyMSXXZWIHLNNASC-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.47
Rot. Bonds5

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

N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 652033) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID652033
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3/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)
InChIKeyMSXXZWIHLNNASC-UHFFFAOYSA-N
XLogP1.47
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 652033) is N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is MSXXZWIHLNNASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/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).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 1.47, 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 is sourced from PubChem (CID 652033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).