N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide

C20H20BrN3O4 — CID 1362638

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C20H20BrN3O4/c21-17-10-19-18(27-13-28-19)9-16(17)11-22-23-20(25)15-3-1-14(2-4-15)12-24-5-7-26-8-6-24/h1-4,9-11H,5-8,12-13H2,(H,23,25)
InChIKeyFDFNEDLYXRYVQW-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.77
Rot. Bonds5

About N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 1362638) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
PubChem CID1362638
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C20H20BrN3O4/c21-17-10-19-18(27-13-28-19)9-16(17)11-22-23-20(25)15-3-1-14(2-4-15)12-24-5-7-26-8-6-24/h1-4,9-11H,5-8,12-13H2,(H,23,25)
InChIKeyFDFNEDLYXRYVQW-UHFFFAOYSA-N
XLogP2.77
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 6181128
4-(morpholin-4-ylmethyl)-N-[(Z)-[4-[(Z)-[[4-(morpholin-4-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 98123916
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5367261
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3722316
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 3645450
N-[(4-ethoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3647150
N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 126003279
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
4-(morpholin-4-ylmethyl)-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 1361849
4-(morpholin-4-ylmethyl)-N-[(3-nitrophenyl)methylideneamino]benzamide
CID 3665630
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-4-(piperidin-1-ylmethyl)benzamide
CID 145127992

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide (CID 1362638) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide is O=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is FDFNEDLYXRYVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c21-17-10-19-18(27-13-28-19)9-16(17)11-22-23-20(25)15-3-1-14(2-4-15)12-24-5-7-26-8-6-24/h1-4,9-11H,5-8,12-13H2,(H,23,25).
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 446.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 1362638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).