(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide

C18H18BrN3O3 — CID 6989351

IUPAC(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide
SMILESCC[C@@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18BrN3O3/c1-2-15(21-14-6-4-13(19)5-7-14)18(23)22-20-10-12-3-8-16-17(9-12)25-11-24-16/h3-10,15,21H,2,11H2,1H3,(H,22,23)/b20-10-/t15-/m1/s1
InChIKeyYFTUXPROUWVBKE-RKQRPNFGSA-N
MW404.26 g/mol
LogP3.52
Rot. Bonds6

About (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide

(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide (PubChem CID 6989351) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide
PubChem CID6989351
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide
SMILESCC[C@@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18BrN3O3/c1-2-15(21-14-6-4-13(19)5-7-14)18(23)22-20-10-12-3-8-16-17(9-12)25-11-24-16/h3-10,15,21H,2,11H2,1H3,(H,22,23)/b20-10-/t15-/m1/s1
InChIKeyYFTUXPROUWVBKE-RKQRPNFGSA-N
XLogP3.52
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.52
H-Bond Donors ≤ 52
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 (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide 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)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 3678892
2-(4-bromoanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135716436
(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 136757858
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide
CID 3442120
2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide
CID 5206245
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-bis(4-bromophenyl)-2-hydroxyacetamide
CID 6872143
2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
CID 3470743
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
CID 136757862
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromo-2-hydroxybenzamide
CID 6062036
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide
CID 5056114
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide?
The IUPAC name of (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide (CID 6989351) is (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide.
What is the SMILES notation for (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide?
The canonical SMILES for (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide is CC[C@@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide?
The InChIKey is YFTUXPROUWVBKE-RKQRPNFGSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-2-15(21-14-6-4-13(19)5-7-14)18(23)22-20-10-12-3-8-16-17(9-12)25-11-24-16/h3-10,15,21H,2,11H2,1H3,(H,22,23)/b20-10-/t15-/m1/s1.
What are the key properties of (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide?
(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide has a molecular weight of 404.26 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide is sourced from PubChem (CID 6989351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).