1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone

C21H22N2O5 — CID 42517146

IUPAC1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H22N2O5/c24-21(14-3-5-18-19(10-14)28-13-27-18)23-7-1-2-16(12-23)22-15-4-6-17-20(11-15)26-9-8-25-17/h3-6,10-11,16,22H,1-2,7-9,12-13H2/t16-/m0/s1
InChIKeyRPOQFGZWZXFBEJ-INIZCTEOSA-N
MW382.42 g/mol
LogP2.90
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone (PubChem CID 42517146) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
PubChem CID42517146
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H22N2O5/c24-21(14-3-5-18-19(10-14)28-13-27-18)23-7-1-2-16(12-23)22-15-4-6-17-20(11-15)26-9-8-25-17/h3-6,10-11,16,22H,1-2,7-9,12-13H2/t16-/m0/s1
InChIKeyRPOQFGZWZXFBEJ-INIZCTEOSA-N
XLogP2.90
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 45178750
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
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
(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42198210
[(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
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813382
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43393312
2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
CID 95714486
(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 25276857

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone (CID 42517146) is 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
The InChIKey is RPOQFGZWZXFBEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-21(14-3-5-18-19(10-14)28-13-27-18)23-7-1-2-16(12-23)22-15-4-6-17-20(11-15)26-9-8-25-17/h3-6,10-11,16,22H,1-2,7-9,12-13H2/t16-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone has a molecular weight of 382.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 42517146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).