(4-methylphenyl)-piperazin-4-ium-1-ylmethanone

C12H17N2O+ — CID 7016653

IUPAC(4-methylphenyl)-piperazin-4-ium-1-ylmethanone
SMILESCc1ccc(C(=O)N2CC[NH2+]CC2)cc1
InChIInChI=1S/C12H16N2O/c1-10-2-4-11(5-3-10)12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3/p+1
InChIKeyTXMSANPYZMHGOE-UHFFFAOYSA-O
MW205.28 g/mol
LogP0.01
Rot. Bonds1

About (4-methylphenyl)-piperazin-4-ium-1-ylmethanone

(4-methylphenyl)-piperazin-4-ium-1-ylmethanone (PubChem CID 7016653) has the molecular formula C12H17N2O+ and a molecular weight of 205.28 g/mol. Its IUPAC name is (4-methylphenyl)-piperazin-4-ium-1-ylmethanone.

Molecular Properties

Compound Name(4-methylphenyl)-piperazin-4-ium-1-ylmethanone
PubChem CID7016653
Molecular FormulaC12H17N2O+
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name(4-methylphenyl)-piperazin-4-ium-1-ylmethanone
SMILESCc1ccc(C(=O)N2CC[NH2+]CC2)cc1
InChIInChI=1S/C12H16N2O/c1-10-2-4-11(5-3-10)12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3/p+1
InChIKeyTXMSANPYZMHGOE-UHFFFAOYSA-O
XLogP0.01
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-aminopiperazin-1-yl)-(4-methylphenyl)methanone
CID 82285874
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
1-[3-(4-methylbenzoyl)imidazolidin-1-yl]propan-1-one
CID 4621102

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-piperazin-4-ium-1-ylmethanone?
The IUPAC name of (4-methylphenyl)-piperazin-4-ium-1-ylmethanone (CID 7016653) is (4-methylphenyl)-piperazin-4-ium-1-ylmethanone.
What is the SMILES notation for (4-methylphenyl)-piperazin-4-ium-1-ylmethanone?
The canonical SMILES for (4-methylphenyl)-piperazin-4-ium-1-ylmethanone is Cc1ccc(C(=O)N2CC[NH2+]CC2)cc1.
What is the InChIKey of (4-methylphenyl)-piperazin-4-ium-1-ylmethanone?
The InChIKey is TXMSANPYZMHGOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O/c1-10-2-4-11(5-3-10)12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3/p+1.
What are the key properties of (4-methylphenyl)-piperazin-4-ium-1-ylmethanone?
(4-methylphenyl)-piperazin-4-ium-1-ylmethanone has a molecular weight of 205.28 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-piperazin-4-ium-1-ylmethanone is sourced from PubChem (CID 7016653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).