[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate

C22H18N4O4 — CID 58767880

IUPAC[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
SMILESNC(=NOC(=O)c1ccccc1)c1ccc(C(N)=NOC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18N4O4/c23-19(25-29-21(27)17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(24)26-30-22(28)18-9-5-2-6-10-18/h1-14H,(H2,23,25)(H2,24,26)
InChIKeyZBANKJOXCNTFJS-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.64
Rot. Bonds6

About [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate

[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate (PubChem CID 58767880) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate.

Molecular Properties

Compound Name[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
PubChem CID58767880
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
SMILESNC(=NOC(=O)c1ccccc1)c1ccc(C(N)=NOC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18N4O4/c23-19(25-29-21(27)17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(24)26-30-22(28)18-9-5-2-6-10-18/h1-14H,(H2,23,25)(H2,24,26)
InChIKeyZBANKJOXCNTFJS-UHFFFAOYSA-N
XLogP2.64
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate
CID 59542877
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate?
The IUPAC name of [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate (CID 58767880) is [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate.
What is the SMILES notation for [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate?
The canonical SMILES for [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate is NC(=NOC(=O)c1ccccc1)c1ccc(C(N)=NOC(=O)c2ccccc2)cc1.
What is the InChIKey of [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate?
The InChIKey is ZBANKJOXCNTFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c23-19(25-29-21(27)17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(24)26-30-22(28)18-9-5-2-6-10-18/h1-14H,(H2,23,25)(H2,24,26).
What are the key properties of [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate?
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate has a molecular weight of 402.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate is sourced from PubChem (CID 58767880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).