1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

C17H22N6O3 — CID 45193328

IUPAC1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCCC(Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H22N6O3/c24-17(5-7-23-12-18-20-21-23)22-6-1-2-14(11-22)19-13-3-4-15-16(10-13)26-9-8-25-15/h3-4,10,12,14,19H,1-2,5-9,11H2
InChIKeyQBACGISFSUTOCT-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.94
Rot. Bonds5

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 45193328) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID45193328
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCCC(Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H22N6O3/c24-17(5-7-23-12-18-20-21-23)22-6-1-2-14(11-22)19-13-3-4-15-16(10-13)26-9-8-25-15/h3-4,10,12,14,19H,1-2,5-9,11H2
InChIKeyQBACGISFSUTOCT-UHFFFAOYSA-N
XLogP0.94
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512
2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
CID 95714486
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 45168246
(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42198210
(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42522859
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
CID 42509413
[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126439598
N-[[1-[2-(tetrazol-1-yl)acetyl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 72895304
1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 25377133
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 25377137

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 45193328) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is O=C(CCn1cnnn1)N1CCCC(Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is QBACGISFSUTOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-17(5-7-23-12-18-20-21-23)22-6-1-2-14(11-22)19-13-3-4-15-16(10-13)26-9-8-25-15/h3-4,10,12,14,19H,1-2,5-9,11H2.
What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 358.40 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 45193328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).