N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide

C17H15BrN2O4 — CID 3678892

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15BrN2O4/c1-11(24-14-5-3-13(18)4-6-14)17(21)20-19-9-12-2-7-15-16(8-12)23-10-22-15/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyBNSWXJLPZUVKAO-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.10
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide (PubChem CID 3678892) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
PubChem CID3678892
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15BrN2O4/c1-11(24-14-5-3-13(18)4-6-14)17(21)20-19-9-12-2-7-15-16(8-12)23-10-22-15/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyBNSWXJLPZUVKAO-UHFFFAOYSA-N
XLogP3.10
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.10
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'}

Analyze N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide 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

(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 92863589
(2S)-2-(4-bromophenoxy)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1039690
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
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
2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 2853248
(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide
CID 6989351
N-[(E)-(4-bromophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)propanamide
CID 17169215
2-(4-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135615985
(2S)-2-(4-bromophenoxy)-N-[(Z)-(3-iodophenyl)methylideneamino]propanamide
CID 28839263
(2R)-N-[(4-bromophenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)propanamide
CID 1014694

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide (CID 3678892) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide is CC(Oc1ccc(Br)cc1)C(=O)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide?
The InChIKey is BNSWXJLPZUVKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-11(24-14-5-3-13(18)4-6-14)17(21)20-19-9-12-2-7-15-16(8-12)23-10-22-15/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide has a molecular weight of 391.22 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide is sourced from PubChem (CID 3678892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).