2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide

C16H17N3O3 — CID 108999581

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CNc1ccc2c(c1)OCCO2)NCc1cccnc1
InChIInChI=1S/C16H17N3O3/c20-16(19-10-12-2-1-5-17-9-12)11-18-13-3-4-14-15(8-13)22-7-6-21-14/h1-5,8-9,18H,6-7,10-11H2,(H,19,20)
InChIKeyNUBGABDHRFJPRK-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.58
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 108999581) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID108999581
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CNc1ccc2c(c1)OCCO2)NCc1cccnc1
InChIInChI=1S/C16H17N3O3/c20-16(19-10-12-2-1-5-17-9-12)11-18-13-3-4-14-15(8-13)22-7-6-21-14/h1-5,8-9,18H,6-7,10-11H2,(H,19,20)
InChIKeyNUBGABDHRFJPRK-UHFFFAOYSA-N
XLogP1.58
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108999855
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213214
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(pyridin-3-ylmethyl)urea
CID 113216776
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109329961
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
CID 171704634
N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112983088
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95345095
1-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 113198842
2-(2-methylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999506
2-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)acetamide
CID 108996348
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 6492763

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide (CID 108999581) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide is O=C(CNc1ccc2c(c1)OCCO2)NCc1cccnc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is NUBGABDHRFJPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-16(19-10-12-2-1-5-17-9-12)11-18-13-3-4-14-15(8-13)22-7-6-21-14/h1-5,8-9,18H,6-7,10-11H2,(H,19,20).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 299.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 108999581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).