N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C18H17N3O4 — CID 56786564

IUPACN-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESN#CCCCOc1cccnc1NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C18H17N3O4/c19-8-1-2-10-23-15-7-4-9-20-17(15)21-18(22)13-5-3-6-14-16(13)25-12-11-24-14/h3-7,9H,1-2,10-12H2,(H,20,21,22)
InChIKeyKMUVAAVQLHOFPD-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.79
Rot. Bonds6

About N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 56786564) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID56786564
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESN#CCCCOc1cccnc1NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C18H17N3O4/c19-8-1-2-10-23-15-7-4-9-20-17(15)21-18(22)13-5-3-6-14-16(13)25-12-11-24-14/h3-7,9H,1-2,10-12H2,(H,20,21,22)
InChIKeyKMUVAAVQLHOFPD-UHFFFAOYSA-N
XLogP2.79
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103893036
N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide
CID 75437713
N-(2-cyclopropyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 138021986
N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide
CID 72684835
N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 110699600
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 21268047
N-(2-phenoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 122302417
N-(2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 47455792
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113273573
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773243
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 90363742

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 56786564) is N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is N#CCCCOc1cccnc1NC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is KMUVAAVQLHOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c19-8-1-2-10-23-15-7-4-9-20-17(15)21-18(22)13-5-3-6-14-16(13)25-12-11-24-14/h3-7,9H,1-2,10-12H2,(H,20,21,22).
What are the key properties of N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 56786564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).