5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol

C21H25ClN2O4 — CID 45208052

IUPAC5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cc(CN2CCCC(Nc3ccc4c(c3)OCCO4)C2)c(Cl)cc1O
InChIInChI=1S/C21H25ClN2O4/c1-26-20-9-14(17(22)11-18(20)25)12-24-6-2-3-16(13-24)23-15-4-5-19-21(10-15)28-8-7-27-19/h4-5,9-11,16,23,25H,2-3,6-8,12-13H2,1H3
InChIKeyCUBVILDEQDDLDY-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.90
Rot. Bonds5

About 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol

5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol (PubChem CID 45208052) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
PubChem CID45208052
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cc(CN2CCCC(Nc3ccc4c(c3)OCCO4)C2)c(Cl)cc1O
InChIInChI=1S/C21H25ClN2O4/c1-26-20-9-14(17(22)11-18(20)25)12-24-6-2-3-16(13-24)23-15-4-5-19-21(10-15)28-8-7-27-19/h4-5,9-11,16,23,25H,2-3,6-8,12-13H2,1H3
InChIKeyCUBVILDEQDDLDY-UHFFFAOYSA-N
XLogP3.90
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 42526335
5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol
CID 29180657
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25289632
5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol
CID 28736729
2-chloro-4-[[(3R)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-6-methoxyphenol
CID 25378499
(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
CID 95730315
5-[[(3R)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 42457494
2-[[(3R)-3-(4-fluoroanilino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 25448122
N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 42461029
(3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 93491855
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 43923163
methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 126840899

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol?
The IUPAC name of 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol (CID 45208052) is 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol is COc1cc(CN2CCCC(Nc3ccc4c(c3)OCCO4)C2)c(Cl)cc1O.
What is the InChIKey of 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol?
The InChIKey is CUBVILDEQDDLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-26-20-9-14(17(22)11-18(20)25)12-24-6-2-3-16(13-24)23-15-4-5-19-21(10-15)28-8-7-27-19/h4-5,9-11,16,23,25H,2-3,6-8,12-13H2,1H3.
What are the key properties of 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol?
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol has a molecular weight of 404.89 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 45208052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).