1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C19H22N4O4 — CID 75466640

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)n1cncn1
InChIInChI=1S/C19H22N4O4/c1-13(23-12-20-11-21-23)19(25)22-6-4-14(5-7-22)18(24)15-2-3-16-17(10-15)27-9-8-26-16/h2-3,10-14H,4-9H2,1H3
InChIKeyZMEFICOXGORNLS-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.73
Rot. Bonds4

About 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 75466640) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID75466640
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)n1cncn1
InChIInChI=1S/C19H22N4O4/c1-13(23-12-20-11-21-23)19(25)22-6-4-14(5-7-22)18(24)15-2-3-16-17(10-15)27-9-8-26-16/h2-3,10-14H,4-9H2,1H3
InChIKeyZMEFICOXGORNLS-UHFFFAOYSA-N
XLogP1.73
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
4-chloro-N-[(2S)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 25482263
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94020684
ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate
CID 95187154
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33368421
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078
(E)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 41310868
1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea
CID 97098224

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 75466640) is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)n1cncn1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is ZMEFICOXGORNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-13(23-12-20-11-21-23)19(25)22-6-4-14(5-7-22)18(24)15-2-3-16-17(10-15)27-9-8-26-16/h2-3,10-14H,4-9H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 370.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 75466640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).