[4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate

C21H18N4O2 — CID 3841289

IUPAC[4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=NNc2ccccc2)/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H18N4O2/c1-16(26)27-20-14-12-17(13-15-20)21(24-22-18-8-4-2-5-9-18)25-23-19-10-6-3-7-11-19/h2-15,22H,1H3/b24-21?,25-23+
InChIKeyPDDLRCIEFFKZHJ-FCTDIGPBSA-N
MW358.40 g/mol
LogP5.17
Rot. Bonds5

About [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate

[4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate (PubChem CID 3841289) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate
PubChem CID3841289
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name[4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=NNc2ccccc2)/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H18N4O2/c1-16(26)27-20-14-12-17(13-15-20)21(24-22-18-8-4-2-5-9-18)25-23-19-10-6-3-7-11-19/h2-15,22H,1H3/b24-21?,25-23+
InChIKeyPDDLRCIEFFKZHJ-FCTDIGPBSA-N
XLogP5.17
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(Z)-N'-anilino-N-phenyliminocarbamimidoyl]phenyl]acetamide
CID 6373583
N'-anilino-4-iodo-N-phenyliminobenzenecarboximidamide
CID 171377884
N'-anilino-N-phenyliminopyridine-4-carboximidamide
CID 91732185
N'-anilino-3,4-dimethoxy-N-phenyliminobenzenecarboximidamide
CID 6520538
N'-anilino-N-[4-(2-phenylethenyl)phenyl]iminobenzenecarboximidamide
CID 53413479
bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)
CID 5489934
methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
CID 20833878
phenyl acetate;hydroiodide
CID 172788123
[(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate
CID 6413961
(4-benzamidophenyl) acetate
CID 34734144
N'-anilino-N-(4,6-dimethylpyrimidin-2-yl)iminobenzenecarboximidamide
CID 71393717
N'-anilino-3-nitro-N-(4-nitrophenyl)iminobenzenecarboximidamide
CID 101459660

Frequently Asked Questions

What is the IUPAC name of [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate?
The IUPAC name of [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate (CID 3841289) is [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate.
What is the SMILES notation for [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate?
The canonical SMILES for [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate is CC(=O)Oc1ccc(C(=NNc2ccccc2)/N=N/c2ccccc2)cc1.
What is the InChIKey of [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate?
The InChIKey is PDDLRCIEFFKZHJ-FCTDIGPBSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-16(26)27-20-14-12-17(13-15-20)21(24-22-18-8-4-2-5-9-18)25-23-19-10-6-3-7-11-19/h2-15,22H,1H3/b24-21?,25-23+.
What are the key properties of [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate?
[4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate has a molecular weight of 358.40 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate is sourced from PubChem (CID 3841289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).