(3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H17BrN2O4 — CID 9238159

IUPAC(3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1Br
InChIInChI=1S/C18H17BrN2O4/c1-11(12-7-8-14(23-2)13(19)9-12)20-21-18(22)17-10-24-15-5-3-4-6-16(15)25-17/h3-9,17H,10H2,1-2H3,(H,21,22)/b20-11-/t17-/m0/s1
InChIKeyHNTFYWFDGYQJOL-BCUAHEQISA-N
MW405.25 g/mol
LogP3.14
Rot. Bonds4

About (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9238159) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9238159
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name(3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1Br
InChIInChI=1S/C18H17BrN2O4/c1-11(12-7-8-14(23-2)13(19)9-12)20-21-18(22)17-10-24-15-5-3-4-6-16(15)25-17/h3-9,17H,10H2,1-2H3,(H,21,22)/b20-11-/t17-/m0/s1
InChIKeyHNTFYWFDGYQJOL-BCUAHEQISA-N
XLogP3.14
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.14
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

(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7784238
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 5342664
(3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237657
N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42991331
(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2697098
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3093085
(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5439569

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9238159) is (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(/C(C)=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1Br.
What is the InChIKey of (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HNTFYWFDGYQJOL-BCUAHEQISA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-11(12-7-8-14(23-2)13(19)9-12)20-21-18(22)17-10-24-15-5-3-4-6-16(15)25-17/h3-9,17H,10H2,1-2H3,(H,21,22)/b20-11-/t17-/m0/s1.
What are the key properties of (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 405.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9238159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).