4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride

C23H24ClN5O4 — CID 118918790

IUPAC4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride
SMILESCl.N/C(=N\N=Cc1ccc(C=CCC(=O)O)cc1)NN=Cc1ccc(C=CCC(=O)O)cc1
InChIInChI=1S/C23H23N5O4.ClH/c24-23(27-25-15-19-11-7-17(8-12-19)3-1-5-21(29)30)28-26-16-20-13-9-18(10-14-20)4-2-6-22(31)32;/h1-4,7-16H,5-6H2,(H,29,30)(H,31,32)(H3,24,27,28);1H
InChIKeyQFOTYALEZUKMJX-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.36
Rot. Bonds10

About 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride

4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride (PubChem CID 118918790) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride
PubChem CID118918790
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride
SMILESCl.N/C(=N\N=Cc1ccc(C=CCC(=O)O)cc1)NN=Cc1ccc(C=CCC(=O)O)cc1
InChIInChI=1S/C23H23N5O4.ClH/c24-23(27-25-15-19-11-7-17(8-12-19)3-1-5-21(29)30)28-26-16-20-13-9-18(10-14-20)4-2-6-22(31)32;/h1-4,7-16H,5-6H2,(H,29,30)(H,31,32)(H3,24,27,28);1H
InChIKeyQFOTYALEZUKMJX-UHFFFAOYSA-N
XLogP3.36
TPSA149.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride 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

1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1,2-bis[(4-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 172961336
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
1,2-bis[(4-butylphenyl)methylideneamino]guanidine
CID 118918863

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride?
The IUPAC name of 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride (CID 118918790) is 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride?
The canonical SMILES for 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride is Cl.N/C(=N\N=Cc1ccc(C=CCC(=O)O)cc1)NN=Cc1ccc(C=CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride?
The InChIKey is QFOTYALEZUKMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4.ClH/c24-23(27-25-15-19-11-7-17(8-12-19)3-1-5-21(29)30)28-26-16-20-13-9-18(10-14-20)4-2-6-22(31)32;/h1-4,7-16H,5-6H2,(H,29,30)(H,31,32)(H3,24,27,28);1H.
What are the key properties of 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride?
4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride has a molecular weight of 469.93 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[(E)-N'-[[4-(3-carboxyprop-1-enyl)phenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]phenyl]but-3-enoic acid;hydrochloride is sourced from PubChem (CID 118918790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).