N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H17N3O3 — CID 56825635

IUPACN-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESN#CCCN(Cc1ccccn1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O3/c19-7-3-9-21(13-15-4-1-2-8-20-15)18(22)14-5-6-16-17(12-14)24-11-10-23-16/h1-2,4-6,8,12H,3,9-11,13H2
InChIKeyTYRKVIWSVFQFGW-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.41
Rot. Bonds5

About N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 56825635) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID56825635
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESN#CCCN(Cc1ccccn1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O3/c19-7-3-9-21(13-15-4-1-2-8-20-15)18(22)14-5-6-16-17(12-14)24-11-10-23-16/h1-2,4-6,8,12H,3,9-11,13H2
InChIKeyTYRKVIWSVFQFGW-UHFFFAOYSA-N
XLogP2.41
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 56825635) is N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is N#CCCN(Cc1ccccn1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is TYRKVIWSVFQFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-7-3-9-21(13-15-4-1-2-8-20-15)18(22)14-5-6-16-17(12-14)24-11-10-23-16/h1-2,4-6,8,12H,3,9-11,13H2.
What are the key properties of N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 56825635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).