(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide

C18H16BrN3O3 — CID 9245474

IUPAC(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)N/N=C\c1ccc(OCC#N)cc1
InChIInChI=1S/C18H16BrN3O3/c1-13(25-17-4-2-3-15(19)11-17)18(23)22-21-12-14-5-7-16(8-6-14)24-10-9-20/h2-8,11-13H,10H2,1H3,(H,22,23)/b21-12-/t13-/m0/s1
InChIKeyRCDKWNWKGFUXCO-KUARTLJMSA-N
MW402.25 g/mol
LogP3.27
Rot. Bonds7

About (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide

(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide (PubChem CID 9245474) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide
PubChem CID9245474
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)N/N=C\c1ccc(OCC#N)cc1
InChIInChI=1S/C18H16BrN3O3/c1-13(25-17-4-2-3-15(19)11-17)18(23)22-21-12-14-5-7-16(8-6-14)24-10-9-20/h2-8,11-13H,10H2,1H3,(H,22,23)/b21-12-/t13-/m0/s1
InChIKeyRCDKWNWKGFUXCO-KUARTLJMSA-N
XLogP3.27
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
CID 4303081
(2S)-2-(4-bromophenoxy)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1039690
(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136869276
N-[(3-bromophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4061688
2-(4-cyanophenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide
CID 18231327
2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide
CID 3791955
N-[(E)-(4-bromophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)propanamide
CID 17169215
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 6167380
(2R)-2-(4-bromophenoxy)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136766953
2-(4-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135659445

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide?
The IUPAC name of (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide (CID 9245474) is (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide is C[C@H](Oc1cccc(Br)c1)C(=O)N/N=C\c1ccc(OCC#N)cc1.
What is the InChIKey of (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide?
The InChIKey is RCDKWNWKGFUXCO-KUARTLJMSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-13(25-17-4-2-3-15(19)11-17)18(23)22-21-12-14-5-7-16(8-6-14)24-10-9-20/h2-8,11-13H,10H2,1H3,(H,22,23)/b21-12-/t13-/m0/s1.
What are the key properties of (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide?
(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide has a molecular weight of 402.25 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 9245474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).