[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium

C23H31N4O4+ — CID 8593005

IUPAC[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H30N4O4/c1-25(16-22(28)24-18-4-8-20(30-2)9-5-18)17-23(29)27-14-12-26(13-15-27)19-6-10-21(31-3)11-7-19/h4-11H,12-17H2,1-3H3,(H,24,28)/p+1
InChIKeyPZWFFBSLSQGILF-UHFFFAOYSA-O
MW427.53 g/mol
LogP0.51
Rot. Bonds8

About [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium

[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium (PubChem CID 8593005) has the molecular formula C23H31N4O4+ and a molecular weight of 427.53 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
PubChem CID8593005
Molecular FormulaC23H31N4O4+
Molecular Weight427.53 g/mol
Exact Mass427.23
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H30N4O4/c1-25(16-22(28)24-18-4-8-20(30-2)9-5-18)17-23(29)27-14-12-26(13-15-27)19-6-10-21(31-3)11-7-19/h4-11H,12-17H2,1-3H3,(H,24,28)/p+1
InChIKeyPZWFFBSLSQGILF-UHFFFAOYSA-O
XLogP0.51
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9029948
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348099
(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593037
N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108952778
N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]pentanamide
CID 4558492
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8592107
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642357
[2-(4-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222899
3-(4-acetylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944957
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium (CID 8593005) is [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium?
The InChIKey is PZWFFBSLSQGILF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O4/c1-25(16-22(28)24-18-4-8-20(30-2)9-5-18)17-23(29)27-14-12-26(13-15-27)19-6-10-21(31-3)11-7-19/h4-11H,12-17H2,1-3H3,(H,24,28)/p+1.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium?
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium has a molecular weight of 427.53 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8593005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).