(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone

C18H20ClN2O2+ — CID 4073094

IUPAC(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc([NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H19ClN2O2/c1-23-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(22)14-2-4-15(19)5-3-14/h2-9H,10-13H2,1H3/p+1
InChIKeyBGAYBYGYPYHXPA-UHFFFAOYSA-O
MW331.82 g/mol
LogP2.02
Rot. Bonds3

About (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone

(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone (PubChem CID 4073094) has the molecular formula C18H20ClN2O2+ and a molecular weight of 331.82 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone
PubChem CID4073094
Molecular FormulaC18H20ClN2O2+
Molecular Weight331.82 g/mol
Exact Mass331.12
IUPAC Name(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc([NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H19ClN2O2/c1-23-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(22)14-2-4-15(19)5-3-14/h2-9H,10-13H2,1H3/p+1
InChIKeyBGAYBYGYPYHXPA-UHFFFAOYSA-O
XLogP2.02
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one
CID 122421205
[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride
CID 18531540
(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone
CID 5073282
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone (CID 4073094) is (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone is COc1ccc([NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is BGAYBYGYPYHXPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN2O2/c1-23-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(22)14-2-4-15(19)5-3-14/h2-9H,10-13H2,1H3/p+1.
What are the key properties of (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone?
(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 331.82 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4073094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).