1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

C18H25ClN2O3 — CID 77083186

IUPAC1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESOC1(CN2CCCC2)CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C18H25ClN2O3/c19-15-10-17-16(23-13-24-17)9-14(15)11-20-7-3-18(22,4-8-20)12-21-5-1-2-6-21/h9-10,22H,1-8,11-13H2
InChIKeyXSGSRHNBAFUQJL-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.49
Rot. Bonds4

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (PubChem CID 77083186) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
PubChem CID77083186
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESOC1(CN2CCCC2)CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C18H25ClN2O3/c19-15-10-17-16(23-13-24-17)9-14(15)11-20-7-3-18(22,4-8-20)12-21-5-1-2-6-21/h9-10,22H,1-8,11-13H2
InChIKeyXSGSRHNBAFUQJL-UHFFFAOYSA-N
XLogP2.49
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45187219
3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42404378
1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70762270
[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 25479616
1-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 131950566
1-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]cyclopropan-1-ol
CID 117418914
(3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92576160
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopropan-1-ol
CID 117354006
2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 98576071
[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 25380855
2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
CID 28770030

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (CID 77083186) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.
What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is OC1(CN2CCCC2)CCN(Cc2cc3c(cc2Cl)OCO3)CC1.
What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The InChIKey is XSGSRHNBAFUQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c19-15-10-17-16(23-13-24-17)9-14(15)11-20-7-3-18(22,4-8-20)12-21-5-1-2-6-21/h9-10,22H,1-8,11-13H2.
What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol has a molecular weight of 352.86 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 77083186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).