[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone

C18H26ClN2O+ — CID 7344773

IUPAC[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1)N1CCCCC1
InChIInChI=1S/C18H25ClN2O/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2/p+1/t16-/m1/s1
InChIKeyYTTDGPNIVAPBFP-MRXNPFEDSA-O
MW321.87 g/mol
LogP2.15
Rot. Bonds3

About [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone

[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone (PubChem CID 7344773) has the molecular formula C18H26ClN2O+ and a molecular weight of 321.87 g/mol. Its IUPAC name is [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
PubChem CID7344773
Molecular FormulaC18H26ClN2O+
Molecular Weight321.87 g/mol
Exact Mass321.17
IUPAC Name[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1)N1CCCCC1
InChIInChI=1S/C18H25ClN2O/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2/p+1/t16-/m1/s1
InChIKeyYTTDGPNIVAPBFP-MRXNPFEDSA-O
XLogP2.15
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7021368
(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 2056160
[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 4921693
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
CID 7114273
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 44662275

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone (CID 7344773) is [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone is O=C([C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1)N1CCCCC1.
What is the InChIKey of [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone?
The InChIKey is YTTDGPNIVAPBFP-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H25ClN2O/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2/p+1/t16-/m1/s1.
What are the key properties of [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone?
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone has a molecular weight of 321.87 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 7344773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).