(4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone

C18H24N3O2+ — CID 4744235

IUPAC(4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](Cc3cccn3C)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-19-9-3-4-16(19)14-20-10-12-21(13-11-20)18(22)15-5-7-17(23-2)8-6-15/h3-9H,10-14H2,1-2H3/p+1
InChIKeyWCHRDVCBTCVKLZ-UHFFFAOYSA-O
MW314.41 g/mol
LogP0.57
Rot. Bonds4

About (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone

(4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 4744235) has the molecular formula C18H24N3O2+ and a molecular weight of 314.41 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID4744235
Molecular FormulaC18H24N3O2+
Molecular Weight314.41 g/mol
Exact Mass314.19
IUPAC Name(4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](Cc3cccn3C)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-19-9-3-4-16(19)14-20-10-12-21(13-11-20)18(22)15-5-7-17(23-2)8-6-15/h3-9H,10-14H2,1-2H3/p+1
InChIKeyWCHRDVCBTCVKLZ-UHFFFAOYSA-O
XLogP0.57
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone
CID 4073094
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
CID 172640834

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone (CID 4744235) is (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone is COc1ccc(C(=O)N2CC[NH+](Cc3cccn3C)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is WCHRDVCBTCVKLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O2/c1-19-9-3-4-16(19)14-20-10-12-21(13-11-20)18(22)15-5-7-17(23-2)8-6-15/h3-9H,10-14H2,1-2H3/p+1.
What are the key properties of (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone?
(4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 314.41 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4744235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).