N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide

C19H17BrN2O3 — CID 21370809

IUPACN-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C19H17BrN2O3/c1-3-10-25-18-9-6-16(20)12-15(18)13-21-22-19(23)11-14-4-7-17(24-2)8-5-14/h1,4-9,12-13H,10-11H2,2H3,(H,22,23)/b21-13+
InChIKeyCSCRYALOQXTWLX-FYJGNVAPSA-N
MW401.26 g/mol
LogP3.16
Rot. Bonds7

About N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide

N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide (PubChem CID 21370809) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
PubChem CID21370809
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC NameN-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C19H17BrN2O3/c1-3-10-25-18-9-6-16(20)12-15(18)13-21-22-19(23)11-14-4-7-17(24-2)8-5-14/h1,4-9,12-13H,10-11H2,2H3,(H,22,23)/b21-13+
InChIKeyCSCRYALOQXTWLX-FYJGNVAPSA-N
XLogP3.16
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6300994
N-[(5-bromo-2-butoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3902744
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126272280
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318158
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 4522327
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 6265616
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-chloro-5-methoxyphenyl)acetamide
CID 110524973
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4591503
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 126226134
N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515468

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide (CID 21370809) is N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide is C#CCOc1ccc(Br)cc1/C=N/NC(=O)Cc1ccc(OC)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
The InChIKey is CSCRYALOQXTWLX-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-3-10-25-18-9-6-16(20)12-15(18)13-21-22-19(23)11-14-4-7-17(24-2)8-5-14/h1,4-9,12-13H,10-11H2,2H3,(H,22,23)/b21-13+.
What are the key properties of N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 401.26 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 21370809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).