[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate

C21H17BrN2O2 — CID 3909201

IUPAC[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate
SMILESNC(=NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H17BrN2O2/c22-19-8-4-7-18(14-19)21(23)24-26-20(25)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H2,23,24)
InChIKeyVONHBZPPLXRNMO-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.52
Rot. Bonds5

About [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate

[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate (PubChem CID 3909201) has the molecular formula C21H17BrN2O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate
PubChem CID3909201
Molecular FormulaC21H17BrN2O2
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate
SMILESNC(=NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H17BrN2O2/c22-19-8-4-7-18(14-19)21(23)24-26-20(25)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H2,23,24)
InChIKeyVONHBZPPLXRNMO-UHFFFAOYSA-N
XLogP4.52
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 6297695
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate
CID 3880243
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 2911615
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944500
[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
CID 19289983
[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 4618760
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 17373666
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
1-(3-bromophenyl)-2-(4-bromophenyl)ethanone
CID 55026809
3-bromo-N'-propan-2-yloxybenzenecarboximidamide
CID 82482830

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate?
The IUPAC name of [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate (CID 3909201) is [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate is NC(=NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc(Br)c1.
What is the InChIKey of [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate?
The InChIKey is VONHBZPPLXRNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2/c22-19-8-4-7-18(14-19)21(23)24-26-20(25)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H2,23,24).
What are the key properties of [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate?
[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate has a molecular weight of 409.28 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 3909201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).