[4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid

C24H22N4O6 — CID 91139696

IUPAC[4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid
SMILESCOc1cccc(C=NN(C(=O)O)c2ccc(N(N=Cc3cccc(OC)c3)C(=O)O)cc2)c1
InChIInChI=1S/C24H22N4O6/c1-33-21-7-3-5-17(13-21)15-25-27(23(29)30)19-9-11-20(12-10-19)28(24(31)32)26-16-18-6-4-8-22(14-18)34-2/h3-16H,1-2H3,(H,29,30)(H,31,32)
InChIKeyZXVSNZDFKDJRME-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.74
Rot. Bonds8

About [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid

[4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid (PubChem CID 91139696) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid.

Molecular Properties

Compound Name[4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid
PubChem CID91139696
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name[4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid
SMILESCOc1cccc(C=NN(C(=O)O)c2ccc(N(N=Cc3cccc(OC)c3)C(=O)O)cc2)c1
InChIInChI=1S/C24H22N4O6/c1-33-21-7-3-5-17(13-21)15-25-27(23(29)30)19-9-11-20(12-10-19)28(24(31)32)26-16-18-6-4-8-22(14-18)34-2/h3-16H,1-2H3,(H,29,30)(H,31,32)
InChIKeyZXVSNZDFKDJRME-UHFFFAOYSA-N
XLogP4.74
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.74
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'}

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Related Compounds

2,5-Dimethoxybenzaldehyde methyl(phenyl)hydrazone
CID 5333433
3,4-Dimethoxybenzaldehyde benzylphenylhydrazone
CID 9688295
N,N'-bis[(E)-(3-methoxyphenyl)methylidene]benzene-1,4-diamine
CID 932003
N-benzyl-N-[(E)-(4-methoxyphenyl)methylideneamino]aniline
CID 5333872
4-Methoxybenzaldehyde diphenylhydrazone
CID 3091809
[3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate
CID 54436539
N-benzyl-N-[(E)-(2-methoxyphenyl)methylideneamino]aniline
CID 9644935
N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline
CID 13040537
N-benzyl-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylaniline
CID 53376291
N-[(Z)-(4-methoxyphenyl)methylideneamino]-N-phenylcarbamoyl chloride
CID 134871397
4-[(3-methoxyphenyl)methylideneamino]-N,N-dimethylaniline
CID 139243965
N-[(E)-(3-methoxyphenyl)methylidene]-4-[(E)-phenyldiazenyl]aniline
CID 4395437

Frequently Asked Questions

What is the IUPAC name of [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid?
The IUPAC name of [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid (CID 91139696) is [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid.
What is the SMILES notation for [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid?
The canonical SMILES for [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid is COc1cccc(C=NN(C(=O)O)c2ccc(N(N=Cc3cccc(OC)c3)C(=O)O)cc2)c1.
What is the InChIKey of [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid?
The InChIKey is ZXVSNZDFKDJRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-33-21-7-3-5-17(13-21)15-25-27(23(29)30)19-9-11-20(12-10-19)28(24(31)32)26-16-18-6-4-8-22(14-18)34-2/h3-16H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid?
[4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid has a molecular weight of 462.46 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[carboxy-[(3-methoxyphenyl)methylideneamino]amino]phenyl]-[(3-methoxyphenyl)methylideneamino]carbamic acid is sourced from PubChem (CID 91139696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).