1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one

C21H32N2O3 — CID 69223994

IUPAC1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one
SMILESCC(Cc1ccc2c(c1)OCO2)C(C)NCCCCN1CCCCC1=O
InChIInChI=1S/C21H32N2O3/c1-16(13-18-8-9-19-20(14-18)26-15-25-19)17(2)22-10-4-6-12-23-11-5-3-7-21(23)24/h8-9,14,16-17,22H,3-7,10-13,15H2,1-2H3
InChIKeyPBBYVFYWCRJETR-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.36
Rot. Bonds9

About 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one

1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one (PubChem CID 69223994) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one
PubChem CID69223994
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one
SMILESCC(Cc1ccc2c(c1)OCO2)C(C)NCCCCN1CCCCC1=O
InChIInChI=1S/C21H32N2O3/c1-16(13-18-8-9-19-20(14-18)26-15-25-19)17(2)22-10-4-6-12-23-11-5-3-7-21(23)24/h8-9,14,16-17,22H,3-7,10-13,15H2,1-2H3
InChIKeyPBBYVFYWCRJETR-UHFFFAOYSA-N
XLogP3.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 46521646
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
5-(1,3-benzodioxol-5-yl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 91377340
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 51829806
1-[3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117079166
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727955
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189873
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147420
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one?
The IUPAC name of 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one (CID 69223994) is 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one?
The canonical SMILES for 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one is CC(Cc1ccc2c(c1)OCO2)C(C)NCCCCN1CCCCC1=O.
What is the InChIKey of 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one?
The InChIKey is PBBYVFYWCRJETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-16(13-18-8-9-19-20(14-18)26-15-25-19)17(2)22-10-4-6-12-23-11-5-3-7-21(23)24/h8-9,14,16-17,22H,3-7,10-13,15H2,1-2H3.
What are the key properties of 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one?
1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one has a molecular weight of 360.50 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1,3-benzodioxol-5-yl)-3-methylbutan-2-yl]amino]butyl]piperidin-2-one is sourced from PubChem (CID 69223994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).