N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

C20H19ClN4O3 — CID 24615849

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H19ClN4O3/c21-17-9-15(10-18-19(17)28-8-7-27-18)5-6-23-20(26)16-3-1-14(2-4-16)11-25-13-22-12-24-25/h1-4,9-10,12-13H,5-8,11H2,(H,23,26)
InChIKeyHGXZCGOJAMRDPH-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.72
Rot. Bonds6

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 24615849) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID24615849
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H19ClN4O3/c21-17-9-15(10-18-19(17)28-8-7-27-18)5-6-23-20(26)16-3-1-14(2-4-16)11-25-13-22-12-24-25/h1-4,9-10,12-13H,5-8,11H2,(H,23,26)
InChIKeyHGXZCGOJAMRDPH-UHFFFAOYSA-N
XLogP2.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide
CID 51284084
2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide
CID 55821602
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 9292314
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 47017921
2-chloro-N-[2-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]ethyl]benzamide
CID 55659343
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 47088894
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 95167728
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 55467143
2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
CID 24564127
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 38814033
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide
CID 46977867

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 24615849) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is HGXZCGOJAMRDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c21-17-9-15(10-18-19(17)28-8-7-27-18)5-6-23-20(26)16-3-1-14(2-4-16)11-25-13-22-12-24-25/h1-4,9-10,12-13H,5-8,11H2,(H,23,26).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 398.85 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 24615849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).