[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

C24H34N3O2+ — CID 8592107

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH+](C)Cc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H33N3O2/c1-19(2)21-7-5-20(6-8-21)17-25(3)18-24(28)27-15-13-26(14-16-27)22-9-11-23(29-4)12-10-22/h5-12,19H,13-18H2,1-4H3/p+1
InChIKeyCOCZCIVDZQENGC-UHFFFAOYSA-O
MW396.56 g/mol
LogP2.18
Rot. Bonds7

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 8592107) has the molecular formula C24H34N3O2+ and a molecular weight of 396.56 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID8592107
Molecular FormulaC24H34N3O2+
Molecular Weight396.56 g/mol
Exact Mass396.26
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH+](C)Cc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H33N3O2/c1-19(2)21-7-5-20(6-8-21)17-25(3)18-24(28)27-15-13-26(14-16-27)22-9-11-23(29-4)12-10-22/h5-12,19H,13-18H2,1-4H3/p+1
InChIKeyCOCZCIVDZQENGC-UHFFFAOYSA-O
XLogP2.18
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593037
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9029948
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
CID 109033692
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593005
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135600131
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 42980359
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108941820

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (CID 8592107) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is COc1ccc(N2CCN(C(=O)C[NH+](C)Cc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is COCZCIVDZQENGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N3O2/c1-19(2)21-7-5-20(6-8-21)17-25(3)18-24(28)27-15-13-26(14-16-27)22-9-11-23(29-4)12-10-22/h5-12,19H,13-18H2,1-4H3/p+1.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 396.56 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 8592107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).