[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate

C21H17BrN2O3 — CID 19289983

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
SMILESN/C(=N\OC(=O)c1cccc(COc2cccc(Br)c2)c1)c1ccccc1
InChIInChI=1S/C21H17BrN2O3/c22-18-10-5-11-19(13-18)26-14-15-6-4-9-17(12-15)21(25)27-24-20(23)16-7-2-1-3-8-16/h1-13H,14H2,(H2,23,24)
InChIKeyLBBORPVBMXNMIT-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.51
Rot. Bonds6

About [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate

[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate (PubChem CID 19289983) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
PubChem CID19289983
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
SMILESN/C(=N\OC(=O)c1cccc(COc2cccc(Br)c2)c1)c1ccccc1
InChIInChI=1S/C21H17BrN2O3/c22-18-10-5-11-19(13-18)26-14-15-6-4-9-17(12-15)21(25)27-24-20(23)16-7-2-1-3-8-16/h1-13H,14H2,(H2,23,24)
InChIKeyLBBORPVBMXNMIT-UHFFFAOYSA-N
XLogP4.51
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19292124
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone
CID 19289234
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
4-[(3-bromophenyl)methoxy]benzamide
CID 26051380
1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291
[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 4618760
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-[(2,4-difluorophenoxy)methyl]benzoate
CID 19298411

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate (CID 19289983) is [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate is N/C(=N\OC(=O)c1cccc(COc2cccc(Br)c2)c1)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate?
The InChIKey is LBBORPVBMXNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c22-18-10-5-11-19(13-18)26-14-15-6-4-9-17(12-15)21(25)27-24-20(23)16-7-2-1-3-8-16/h1-13H,14H2,(H2,23,24).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate?
[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate has a molecular weight of 425.28 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 19289983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).