1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine

C18H27NO3 — CID 54409496

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine
SMILESc1ccc2c(c1)OCC(COCCCCN1CCCCC1)O2
InChIInChI=1S/C18H27NO3/c1-4-10-19(11-5-1)12-6-7-13-20-14-16-15-21-17-8-2-3-9-18(17)22-16/h2-3,8-9,16H,1,4-7,10-15H2
InChIKeyVTCFTLFPQSTSJH-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.11
Rot. Bonds7

About 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine

1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine (PubChem CID 54409496) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine
PubChem CID54409496
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine
SMILESc1ccc2c(c1)OCC(COCCCCN1CCCCC1)O2
InChIInChI=1S/C18H27NO3/c1-4-10-19(11-5-1)12-6-7-13-20-14-16-15-21-17-8-2-3-9-18(17)22-16/h2-3,8-9,16H,1,4-7,10-15H2
InChIKeyVTCFTLFPQSTSJH-UHFFFAOYSA-N
XLogP3.11
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 54245127
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
CID 84617965
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089171
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol
CID 1365791
1-[4-(3,4-dihydro-2H-chromen-4-yloxy)butyl]piperidine
CID 118889658
10-[2-(2-piperidin-1-ylethoxy)ethyl]phenoxazine
CID 23186725
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
CID 3040911

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine (CID 54409496) is 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine is c1ccc2c(c1)OCC(COCCCCN1CCCCC1)O2.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine?
The InChIKey is VTCFTLFPQSTSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-10-19(11-5-1)12-6-7-13-20-14-16-15-21-17-8-2-3-9-18(17)22-16/h2-3,8-9,16H,1,4-7,10-15H2.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine?
1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine has a molecular weight of 305.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine is sourced from PubChem (CID 54409496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).