2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone

C14H18N2O3 — CID 28586266

IUPAC2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
SMILESO=C(CNc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C14H18N2O3/c17-14(16-6-2-1-3-7-16)9-15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8,15H,1-3,6-7,9-10H2
InChIKeyNQUWHFLFHPZNQP-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.84
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone

2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone (PubChem CID 28586266) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
PubChem CID28586266
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
SMILESO=C(CNc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C14H18N2O3/c17-14(16-6-2-1-3-7-16)9-15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8,15H,1-3,6-7,9-10H2
InChIKeyNQUWHFLFHPZNQP-UHFFFAOYSA-N
XLogP1.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
CID 108996028
2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 109007346
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone
CID 115602999
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958506
2-(2,3-dihydro-1H-inden-5-ylamino)-1-pyrrolidin-1-ylethanone
CID 28578084
2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid
CID 103235071
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
1-(azepan-1-yl)-2-(3-iodoanilino)ethanone
CID 28836114

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone (CID 28586266) is 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone is O=C(CNc1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone?
The InChIKey is NQUWHFLFHPZNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14(16-6-2-1-3-7-16)9-15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8,15H,1-3,6-7,9-10H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone?
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone has a molecular weight of 262.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone is sourced from PubChem (CID 28586266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).