(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

C20H24FN2O+ — CID 9092139

IUPAC(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1F
InChIInChI=1S/C20H23FN2O/c1-15-5-3-4-6-18(15)14-22-9-11-23(12-10-22)20(24)17-8-7-16(2)19(21)13-17/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyRTUWJNPOYKAGJH-UHFFFAOYSA-O
MW327.42 g/mol
LogP1.98
Rot. Bonds3

About (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 9092139) has the molecular formula C20H24FN2O+ and a molecular weight of 327.42 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID9092139
Molecular FormulaC20H24FN2O+
Molecular Weight327.42 g/mol
Exact Mass327.19
IUPAC Name(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1F
InChIInChI=1S/C20H23FN2O/c1-15-5-3-4-6-18(15)14-22-9-11-23(12-10-22)20(24)17-8-7-16(2)19(21)13-17/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyRTUWJNPOYKAGJH-UHFFFAOYSA-O
XLogP1.98
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8641692
[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
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 9092139) is (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is RTUWJNPOYKAGJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23FN2O/c1-15-5-3-4-6-18(15)14-22-9-11-23(12-10-22)20(24)17-8-7-16(2)19(21)13-17/h3-8,13H,9-12,14H2,1-2H3/p+1.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 327.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9092139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).