N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide

C22H21N3O4 — CID 113036241

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)Nc1ccc(Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C22H21N3O4/c26-22(10-11-27-18-4-2-1-3-5-18)25-21-9-7-17(15-23-21)24-16-6-8-19-20(14-16)29-13-12-28-19/h1-9,14-15,24H,10-13H2,(H,23,25,26)
InChIKeyVYVPCDHAOYMHLF-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.00
Rot. Bonds7

About N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide (PubChem CID 113036241) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide
PubChem CID113036241
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)Nc1ccc(Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C22H21N3O4/c26-22(10-11-27-18-4-2-1-3-5-18)25-21-9-7-17(15-23-21)24-16-6-8-19-20(14-16)29-13-12-28-19/h1-9,14-15,24H,10-13H2,(H,23,25,26)
InChIKeyVYVPCDHAOYMHLF-UHFFFAOYSA-N
XLogP4.00
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-2-phenoxyacetamide
CID 113036240
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-2-phenoxyacetamide
CID 113050313
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113036236
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]butanamide
CID 113036130
N-[5-(2,5-dimethylanilino)-2-pyridinyl]-3-phenoxypropanamide
CID 113032043
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenoxypropanamide
CID 110778020
N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]-3-phenoxypropanamide
CID 113025743
N-[5-(butylamino)-2-pyridinyl]-3-phenoxypropanamide
CID 113023996
N-[5-(N-methylanilino)-2-pyridinyl]-3-phenoxypropanamide
CID 113031674
N-(5-bromo-2-pyridinyl)-3-phenoxypropanamide
CID 29260428
N-(5-iodo-2-pyridinyl)-3-phenoxypropanamide
CID 65098781
methyl N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-pyridinyl]carbamate
CID 113021680

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide (CID 113036241) is N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide is O=C(CCOc1ccccc1)Nc1ccc(Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide?
The InChIKey is VYVPCDHAOYMHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-22(10-11-27-18-4-2-1-3-5-18)25-21-9-7-17(15-23-21)24-16-6-8-19-20(14-16)29-13-12-28-19/h1-9,14-15,24H,10-13H2,(H,23,25,26).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide has a molecular weight of 391.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide is sourced from PubChem (CID 113036241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).