1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine

C17H21ClN4O2 — CID 56781108

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESClc1cc(CN2CCCCC2Cn2cncn2)cc2c1OCCO2
InChIInChI=1S/C17H21ClN4O2/c18-15-7-13(8-16-17(15)24-6-5-23-16)9-21-4-2-1-3-14(21)10-22-12-19-11-20-22/h7-8,11-12,14H,1-6,9-10H2
InChIKeyNPWHOACEUAKRLR-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.76
Rot. Bonds4

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 56781108) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID56781108
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESClc1cc(CN2CCCCC2Cn2cncn2)cc2c1OCCO2
InChIInChI=1S/C17H21ClN4O2/c18-15-7-13(8-16-17(15)24-6-5-23-16)9-21-4-2-1-3-14(21)10-22-12-19-11-20-22/h7-8,11-12,14H,1-6,9-10H2
InChIKeyNPWHOACEUAKRLR-UHFFFAOYSA-N
XLogP2.76
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine with MolForge

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Related Compounds

1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95308395
4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
CID 95609800
4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzamide
CID 95323908
2-methyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95291938
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]methyl]pyrazole
CID 95308122
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426249
3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 95609947
2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 56780662
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656619
6-chloro-2-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 56780613
3-cyclopropyl-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95308426
2-cyclopentyl-4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95610006

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine (CID 56781108) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine is Clc1cc(CN2CCCCC2Cn2cncn2)cc2c1OCCO2.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is NPWHOACEUAKRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-15-7-13(8-16-17(15)24-6-5-23-16)9-21-4-2-1-3-14(21)10-22-12-19-11-20-22/h7-8,11-12,14H,1-6,9-10H2.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 348.83 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 56781108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).