[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate

C25H25N4O5+ — CID 6961191

IUPAC[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N/c2ccc(N3CC[NH2+]CC3)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N4O5/c1-33-24-16-18(17-27-20-5-9-21(10-6-20)28-14-12-26-13-15-28)2-11-23(24)34-25(30)19-3-7-22(8-4-19)29(31)32/h2-11,16-17,26H,12-15H2,1H3/p+1/b27-17+
InChIKeyCYLJJCQSCYPXDV-WPWMEQJKSA-O
MW461.50 g/mol
LogP2.96
Rot. Bonds7

About [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate

[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate (PubChem CID 6961191) has the molecular formula C25H25N4O5+ and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
PubChem CID6961191
Molecular FormulaC25H25N4O5+
Molecular Weight461.50 g/mol
Exact Mass461.18
IUPAC Name[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N/c2ccc(N3CC[NH2+]CC3)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N4O5/c1-33-24-16-18(17-27-20-5-9-21(10-6-20)28-14-12-26-13-15-28)2-11-23(24)34-25(30)19-3-7-22(8-4-19)29(31)32/h2-11,16-17,26H,12-15H2,1H3/p+1/b27-17+
InChIKeyCYLJJCQSCYPXDV-WPWMEQJKSA-O
XLogP2.96
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 2725533
[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate
CID 23791098
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 23738973
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] furan-2-carboxylate
CID 23789735
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 2-chlorobenzoate
CID 1124788
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-N-(4-morpholin-4-ylphenyl)methanimine
CID 1280891
1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
CID 5073272
[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate
CID 3773528
[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127205
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6282018

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate (CID 6961191) is [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate is COc1cc(/C=N/c2ccc(N3CC[NH2+]CC3)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate?
The InChIKey is CYLJJCQSCYPXDV-WPWMEQJKSA-O. The full InChI is InChI=1S/C25H24N4O5/c1-33-24-16-18(17-27-20-5-9-21(10-6-20)28-14-12-26-13-15-28)2-11-23(24)34-25(30)19-3-7-22(8-4-19)29(31)32/h2-11,16-17,26H,12-15H2,1H3/p+1/b27-17+.
What are the key properties of [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate?
[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate has a molecular weight of 461.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6961191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).