2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone

C19H28N2O4 — CID 95714486

IUPAC2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H28N2O4/c1-2-3-9-23-14-19(22)21-8-4-5-16(13-21)20-15-6-7-17-18(12-15)25-11-10-24-17/h6-7,12,16,20H,2-5,8-11,13-14H2,1H3/t16-/m0/s1
InChIKeyHZBKGFYMPUHFKS-INIZCTEOSA-N
MW348.44 g/mol
LogP2.68
Rot. Bonds7

About 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone

2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone (PubChem CID 95714486) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
PubChem CID95714486
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H28N2O4/c1-2-3-9-23-14-19(22)21-8-4-5-16(13-21)20-15-6-7-17-18(12-15)25-11-10-24-17/h6-7,12,16,20H,2-5,8-11,13-14H2,1H3/t16-/m0/s1
InChIKeyHZBKGFYMPUHFKS-INIZCTEOSA-N
XLogP2.68
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489315
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 45193328
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
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
(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
1-[(3S)-3-(3-fluoroanilino)piperidin-1-yl]-2-methoxyethanone
CID 25370122
[(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
(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 25276857
2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 71915017

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone (CID 95714486) is 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone is CCCCOCC(=O)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone?
The InChIKey is HZBKGFYMPUHFKS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-2-3-9-23-14-19(22)21-8-4-5-16(13-21)20-15-6-7-17-18(12-15)25-11-10-24-17/h6-7,12,16,20H,2-5,8-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone?
2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone has a molecular weight of 348.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 95714486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).