(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium

C19H24NO+ — CID 7445628

IUPAC(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
SMILESC[C@@H]1CCC[NH+](Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C19H23NO/c1-16-7-6-12-20(14-16)15-17-8-5-11-19(13-17)21-18-9-3-2-4-10-18/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3/p+1/t16-/m1/s1
InChIKeyVAWKTHGPQLDLLH-MRXNPFEDSA-O
MW282.41 g/mol
LogP3.29
Rot. Bonds4

About (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium

(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium (PubChem CID 7445628) has the molecular formula C19H24NO+ and a molecular weight of 282.41 g/mol. Its IUPAC name is (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium.

Molecular Properties

Compound Name(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
PubChem CID7445628
Molecular FormulaC19H24NO+
Molecular Weight282.41 g/mol
Exact Mass282.19
IUPAC Name(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
SMILESC[C@@H]1CCC[NH+](Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C19H23NO/c1-16-7-6-12-20(14-16)15-17-8-5-11-19(13-17)21-18-9-3-2-4-10-18/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3/p+1/t16-/m1/s1
InChIKeyVAWKTHGPQLDLLH-MRXNPFEDSA-O
XLogP3.29
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol
CID 7439336
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 6983219
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
2-[(3S)-3-methylpiperidin-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 6941185
1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 7344717
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium?
The IUPAC name of (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium (CID 7445628) is (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium.
What is the SMILES notation for (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium?
The canonical SMILES for (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium is C[C@@H]1CCC[NH+](Cc2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium?
The InChIKey is VAWKTHGPQLDLLH-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H23NO/c1-16-7-6-12-20(14-16)15-17-8-5-11-19(13-17)21-18-9-3-2-4-10-18/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3/p+1/t16-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium?
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium has a molecular weight of 282.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium is sourced from PubChem (CID 7445628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).