[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate

C17H17BrN2O4 — CID 6343633

IUPAC[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate
SMILESCOc1ccc(/C(N)=N\OC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrN2O4/c1-11(23-15-9-5-13(18)6-10-15)17(21)24-20-16(19)12-3-7-14(22-2)8-4-12/h3-11H,1-2H3,(H2,19,20)/t11-/m0/s1
InChIKeyRPSQFHYDJMSLGI-NSHDSACASA-N
MW393.24 g/mol
LogP3.09
Rot. Bonds6

About [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate

[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate (PubChem CID 6343633) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate
PubChem CID6343633
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate
SMILESCOc1ccc(/C(N)=N\OC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrN2O4/c1-11(23-15-9-5-13(18)6-10-15)17(21)24-20-16(19)12-3-7-14(22-2)8-4-12/h3-11H,1-2H3,(H2,19,20)/t11-/m0/s1
InChIKeyRPSQFHYDJMSLGI-NSHDSACASA-N
XLogP3.09
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952954
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 2911615
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 17380483
[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
CID 123815247
(2S)-2-(4-bromophenoxy)-N-(4-methoxyphenyl)propanamide
CID 7899999
N-(4-bromophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2789595
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate?
The IUPAC name of [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate (CID 6343633) is [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate?
The canonical SMILES for [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate is COc1ccc(/C(N)=N\OC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1.
What is the InChIKey of [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate?
The InChIKey is RPSQFHYDJMSLGI-NSHDSACASA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-11(23-15-9-5-13(18)6-10-15)17(21)24-20-16(19)12-3-7-14(22-2)8-4-12/h3-11H,1-2H3,(H2,19,20)/t11-/m0/s1.
What are the key properties of [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate?
[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate has a molecular weight of 393.24 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 6343633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).