N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide

C21H22BrN3O5 — CID 59185901

IUPACN-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
SMILESCOC(C(=O)N/N=C/c1cc(Br)c2c(c1)OCO2)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H22BrN3O5/c1-27-19(15-2-4-16(5-3-15)25-6-8-28-9-7-25)21(26)24-23-12-14-10-17(22)20-18(11-14)29-13-30-20/h2-5,10-12,19H,6-9,13H2,1H3,(H,24,26)/b23-12+
InChIKeyQVDVYFFUHMRDEK-FSJBWODESA-N
MW476.33 g/mol
LogP2.85
Rot. Bonds6

About N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide

N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 59185901) has the molecular formula C21H22BrN3O5 and a molecular weight of 476.33 g/mol. Its IUPAC name is N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
PubChem CID59185901
Molecular FormulaC21H22BrN3O5
Molecular Weight476.33 g/mol
Exact Mass475.07
IUPAC NameN-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
SMILESCOC(C(=O)N/N=C/c1cc(Br)c2c(c1)OCO2)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H22BrN3O5/c1-27-19(15-2-4-16(5-3-15)25-6-8-28-9-7-25)21(26)24-23-12-14-10-17(22)20-18(11-14)29-13-30-20/h2-5,10-12,19H,6-9,13H2,1H3,(H,24,26)/b23-12+
InChIKeyQVDVYFFUHMRDEK-FSJBWODESA-N
XLogP2.85
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
CID 59185876
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
CID 72537601
(2R)-2-methoxy-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 1104562
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide
CID 9460592
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
CID 9059267
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
tert-butyl N-[(4-morpholin-4-ylphenyl)methylideneamino]carbamate
CID 2692504
1,3-bis[(E)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 6905503
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 5414429
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 2880053
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462269

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide (CID 59185901) is N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide is COC(C(=O)N/N=C/c1cc(Br)c2c(c1)OCO2)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is QVDVYFFUHMRDEK-FSJBWODESA-N. The full InChI is InChI=1S/C21H22BrN3O5/c1-27-19(15-2-4-16(5-3-15)25-6-8-28-9-7-25)21(26)24-23-12-14-10-17(22)20-18(11-14)29-13-30-20/h2-5,10-12,19H,6-9,13H2,1H3,(H,24,26)/b23-12+.
What are the key properties of N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide?
N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 476.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 59185901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).