[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone

C21H22ClNO3 — CID 45169417

IUPAC[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone
SMILESCc1cc(Cl)ccc1C(=O)C1CCCN(Cc2cccc3c2OCO3)C1
InChIInChI=1S/C21H22ClNO3/c1-14-10-17(22)7-8-18(14)20(24)15-5-3-9-23(11-15)12-16-4-2-6-19-21(16)26-13-25-19/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3
InChIKeyCLKAJJGHIHVTLO-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.47
Rot. Bonds4

About [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone

[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone (PubChem CID 45169417) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone
PubChem CID45169417
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone
SMILESCc1cc(Cl)ccc1C(=O)C1CCCN(Cc2cccc3c2OCO3)C1
InChIInChI=1S/C21H22ClNO3/c1-14-10-17(22)7-8-18(14)20(24)15-5-3-9-23(11-15)12-16-4-2-6-19-21(16)26-13-25-19/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3
InChIKeyCLKAJJGHIHVTLO-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 26399109
(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42344821
N-[4-[[(3R)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 26407394
(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 25395976
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
(4-chloro-2-methylphenyl)-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanone
CID 45205723
(4-chloro-2-methylphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25283002
1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42564503
1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]phenyl]imidazolidin-2-one
CID 26395084
[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 25380855
N-(5-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43921598
1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 42508881

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone?
The IUPAC name of [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone (CID 45169417) is [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone.
What is the SMILES notation for [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone?
The canonical SMILES for [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone is Cc1cc(Cl)ccc1C(=O)C1CCCN(Cc2cccc3c2OCO3)C1.
What is the InChIKey of [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone?
The InChIKey is CLKAJJGHIHVTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-14-10-17(22)7-8-18(14)20(24)15-5-3-9-23(11-15)12-16-4-2-6-19-21(16)26-13-25-19/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3.
What are the key properties of [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone?
[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone has a molecular weight of 371.86 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone is sourced from PubChem (CID 45169417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).