(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide

C18H19BrN2O4 — CID 136869276

IUPAC(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](C)Oc2cccc(Br)c2)ccc1O
InChIInChI=1S/C18H19BrN2O4/c1-3-24-17-9-13(7-8-16(17)22)11-20-21-18(23)12(2)25-15-6-4-5-14(19)10-15/h4-12,22H,3H2,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1
InChIKeyMCYZTPNVJFPUGD-OEKFUPINSA-N
MW407.26 g/mol
LogP3.47
Rot. Bonds7

About (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide

(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 136869276) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
PubChem CID136869276
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](C)Oc2cccc(Br)c2)ccc1O
InChIInChI=1S/C18H19BrN2O4/c1-3-24-17-9-13(7-8-16(17)22)11-20-21-18(23)12(2)25-15-6-4-5-14(19)10-15/h4-12,22H,3H2,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1
InChIKeyMCYZTPNVJFPUGD-OEKFUPINSA-N
XLogP3.47
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784407
(2R)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784413
2-(4-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135615985
(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 136766871
(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide
CID 9245474
(2S)-2-(4-bromophenoxy)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1039690
N-(2-bromophenyl)-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3487671
2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
CID 4303081
2-(3-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135533115
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
N-[(3-bromophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4061688
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)propanamide
CID 135805049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide (CID 136869276) is (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide is CCOc1cc(/C=N\NC(=O)[C@H](C)Oc2cccc(Br)c2)ccc1O.
What is the InChIKey of (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is MCYZTPNVJFPUGD-OEKFUPINSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-3-24-17-9-13(7-8-16(17)22)11-20-21-18(23)12(2)25-15-6-4-5-14(19)10-15/h4-12,22H,3H2,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1.
What are the key properties of (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 407.26 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 136869276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).