(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one

C26H36N3O2+ — CID 9249428

IUPAC(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
SMILESCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H35N3O2/c1-21(27-16-18-28(19-17-27)24-10-6-7-11-25(24)31-2)26(30)29-14-12-23(13-15-29)20-22-8-4-3-5-9-22/h3-11,21,23H,12-20H2,1-2H3/p+1/t21-/m0/s1
InChIKeyBPVDDSRYEOKZAD-NRFANRHFSA-O
MW422.59 g/mol
LogP2.27
Rot. Bonds6

About (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one

(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one (PubChem CID 9249428) has the molecular formula C26H36N3O2+ and a molecular weight of 422.59 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
PubChem CID9249428
Molecular FormulaC26H36N3O2+
Molecular Weight422.59 g/mol
Exact Mass422.28
IUPAC Name(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
SMILESCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H35N3O2/c1-21(27-16-18-28(19-17-27)24-10-6-7-11-25(24)31-2)26(30)29-14-12-23(13-15-29)20-22-8-4-3-5-9-22/h3-11,21,23H,12-20H2,1-2H3/p+1/t21-/m0/s1
InChIKeyBPVDDSRYEOKZAD-NRFANRHFSA-O
XLogP2.27
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8004755
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
1-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
CID 127033889
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249256
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249328
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
2-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzamide
CID 41176180
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2575256
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methoxyphenyl)urea
CID 42697179

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one (CID 9249428) is (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one is COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one?
The InChIKey is BPVDDSRYEOKZAD-NRFANRHFSA-O. The full InChI is InChI=1S/C26H35N3O2/c1-21(27-16-18-28(19-17-27)24-10-6-7-11-25(24)31-2)26(30)29-14-12-23(13-15-29)20-22-8-4-3-5-9-22/h3-11,21,23H,12-20H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one?
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one has a molecular weight of 422.59 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 9249428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).