[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

C18H22N3O+ — CID 3685040

IUPAC[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C18H21N3O/c1-15-4-2-3-5-17(15)14-20-10-12-21(13-11-20)18(22)16-6-8-19-9-7-16/h2-9H,10-14H2,1H3/p+1
InChIKeyVQMRHTKBSVKKOV-UHFFFAOYSA-O
MW296.39 g/mol
LogP0.93
Rot. Bonds3

About [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (PubChem CID 3685040) has the molecular formula C18H22N3O+ and a molecular weight of 296.39 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
PubChem CID3685040
Molecular FormulaC18H22N3O+
Molecular Weight296.39 g/mol
Exact Mass296.18
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C18H21N3O/c1-15-4-2-3-5-17(15)14-20-10-12-21(13-11-20)18(22)16-6-8-19-9-7-16/h2-9H,10-14H2,1H3/p+1
InChIKeyVQMRHTKBSVKKOV-UHFFFAOYSA-O
XLogP0.93
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8641692
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea
CID 9162581
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642179
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 4742783
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (CID 3685040) is [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is Cc1ccccc1C[NH+]1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The InChIKey is VQMRHTKBSVKKOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O/c1-15-4-2-3-5-17(15)14-20-10-12-21(13-11-20)18(22)16-6-8-19-9-7-16/h2-9H,10-14H2,1H3/p+1.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone has a molecular weight of 296.39 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 3685040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).