(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

C19H24N3O2+ — CID 7375104

IUPAC(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C19H23N3O2/c1-15-7-3-4-8-17(15)24-16(2)19(23)22-13-11-21(12-14-22)18-9-5-6-10-20-18/h3-10,16H,11-14H2,1-2H3/p+1/t16-/m0/s1
InChIKeyKHNPMHSKHAJMKS-INIZCTEOSA-O
MW326.42 g/mol
LogP1.93
Rot. Bonds4

About (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 7375104) has the molecular formula C19H24N3O2+ and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
PubChem CID7375104
Molecular FormulaC19H24N3O2+
Molecular Weight326.42 g/mol
Exact Mass326.19
IUPAC Name(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C19H23N3O2/c1-15-7-3-4-8-17(15)24-16(2)19(23)22-13-11-21(12-14-22)18-9-5-6-10-20-18/h3-10,16H,11-14H2,1-2H3/p+1/t16-/m0/s1
InChIKeyKHNPMHSKHAJMKS-INIZCTEOSA-O
XLogP1.93
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7394041
(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119331024
2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 2976964
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 1254913
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558
4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid
CID 129381820
1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
CID 119331022
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
2-(2-methylphenoxy)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 119331005
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one (CID 7375104) is (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one is Cc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is KHNPMHSKHAJMKS-INIZCTEOSA-O. The full InChI is InChI=1S/C19H23N3O2/c1-15-7-3-4-8-17(15)24-16(2)19(23)22-13-11-21(12-14-22)18-9-5-6-10-20-18/h3-10,16H,11-14H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 326.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 7375104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).