N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide

C18H17BrN2O3 — CID 4161333

IUPACN-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide
SMILESCC(CCc1ccc2c(c1)OCO2)=NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O3/c1-12(20-21-18(22)14-5-7-15(19)8-6-14)2-3-13-4-9-16-17(10-13)24-11-23-16/h4-10H,2-3,11H2,1H3,(H,21,22)
InChIKeyXGNBSBIIRVVJTD-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.92
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide

N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide (PubChem CID 4161333) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide
PubChem CID4161333
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide
SMILESCC(CCc1ccc2c(c1)OCO2)=NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O3/c1-12(20-21-18(22)14-5-7-15(19)8-6-14)2-3-13-4-9-16-17(10-13)24-11-23-16/h4-10H,2-3,11H2,1H3,(H,21,22)
InChIKeyXGNBSBIIRVVJTD-UHFFFAOYSA-N
XLogP3.92
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.92
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'}

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Related Compounds

N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233501
2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 56807556
N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 4057922
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-(1,3-benzodioxol-5-yl)-N-(2,4-dibromophenyl)propanamide
CID 16574686
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide
CID 126150748
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126050691

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide (CID 4161333) is N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide is CC(CCc1ccc2c(c1)OCO2)=NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide?
The InChIKey is XGNBSBIIRVVJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-12(20-21-18(22)14-5-7-15(19)8-6-14)2-3-13-4-9-16-17(10-13)24-11-23-16/h4-10H,2-3,11H2,1H3,(H,21,22).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide?
N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide has a molecular weight of 389.25 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide is sourced from PubChem (CID 4161333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).