(4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone

C21H22ClNO3 — CID 92967979

IUPAC(4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1CCN(C[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H22ClNO3/c22-17-7-5-15(6-8-17)21(24)16-9-11-23(12-10-16)13-18-14-25-19-3-1-2-4-20(19)26-18/h1-8,16,18H,9-14H2/t18-/m1/s1
InChIKeyGQRMTHBIIAYGSU-GOSISDBHSA-N
MW371.86 g/mol
LogP4.07
Rot. Bonds4

About (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone

(4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone (PubChem CID 92967979) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone
PubChem CID92967979
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1CCN(C[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H22ClNO3/c22-17-7-5-15(6-8-17)21(24)16-9-11-23(12-10-16)13-18-14-25-19-3-1-2-4-20(19)26-18/h1-8,16,18H,9-14H2/t18-/m1/s1
InChIKeyGQRMTHBIIAYGSU-GOSISDBHSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 3059400
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 91833288
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
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
(4-chlorophenyl)-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 60561002
N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide
CID 118523555
N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]cyclopropanecarboxamide
CID 121418475
5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole
CID 110168140

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone (CID 92967979) is (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone is O=C(c1ccc(Cl)cc1)C1CCN(C[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is GQRMTHBIIAYGSU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-17-7-5-15(6-8-17)21(24)16-9-11-23(12-10-16)13-18-14-25-19-3-1-2-4-20(19)26-18/h1-8,16,18H,9-14H2/t18-/m1/s1.
What are the key properties of (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone?
(4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 371.86 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 92967979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).