methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate

C28H31N4O4+ — CID 7088024

IUPACmethyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2)cc1
InChIInChI=1S/C28H30N4O4/c1-35-26-6-4-3-5-25(26)32-17-15-31(16-18-32)20-22-9-11-23(12-10-22)27(33)30-29-19-21-7-13-24(14-8-21)28(34)36-2/h3-14,19H,15-18,20H2,1-2H3,(H,30,33)/p+1/b29-19-
InChIKeyRPOJCVSDSJEWBK-CEUNXORHSA-O
MW487.58 g/mol
LogP2.15
Rot. Bonds8

About methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate (PubChem CID 7088024) has the molecular formula C28H31N4O4+ and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate
PubChem CID7088024
Molecular FormulaC28H31N4O4+
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Namemethyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2)cc1
InChIInChI=1S/C28H30N4O4/c1-35-26-6-4-3-5-25(26)32-17-15-31(16-18-32)20-22-9-11-23(12-10-22)27(33)30-29-19-21-7-13-24(14-8-21)28(34)36-2/h3-14,19H,15-18,20H2,1-2H3,(H,30,33)/p+1/b29-19-
InChIKeyRPOJCVSDSJEWBK-CEUNXORHSA-O
XLogP2.15
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
methyl 4-[[(2-methoxybenzoyl)hydrazinylidene]methyl]benzoate
CID 3669406
methyl 4-[(Z)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoate
CID 5344505
methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
CID 6861760
N-(furan-2-ylmethylideneamino)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 3451411
N-(benzylideneamino)-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 3663475
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide
CID 7087978
N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 5100342
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate (CID 7088024) is methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is RPOJCVSDSJEWBK-CEUNXORHSA-O. The full InChI is InChI=1S/C28H30N4O4/c1-35-26-6-4-3-5-25(26)32-17-15-31(16-18-32)20-22-9-11-23(12-10-22)27(33)30-29-19-21-7-13-24(14-8-21)28(34)36-2/h3-14,19H,15-18,20H2,1-2H3,(H,30,33)/p+1/b29-19-.
What are the key properties of methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 487.58 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 7088024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).