N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide

C17H15BrN2O5 — CID 9460592

IUPACN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C\c2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C17H15BrN2O5/c1-22-12-5-11(6-13(7-12)23-2)17(21)20-19-8-10-3-14(18)16-15(4-10)24-9-25-16/h3-8H,9H2,1-2H3,(H,20,21)/b19-8-
InChIKeyYVPYISGIAYUJIV-UWVJOHFNSA-N
MW407.22 g/mol
LogP2.96
Rot. Bonds5

About N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide

N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide (PubChem CID 9460592) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide
PubChem CID9460592
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC NameN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C\c2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C17H15BrN2O5/c1-22-12-5-11(6-13(7-12)23-2)17(21)20-19-8-10-3-14(18)16-15(4-10)24-9-25-16/h3-8H,9H2,1-2H3,(H,20,21)/b19-8-
InChIKeyYVPYISGIAYUJIV-UWVJOHFNSA-N
XLogP2.96
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.96
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-[(3-bromo-4-methoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 3930747
4-hydroxy-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9072987
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9060259
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462269
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 9461147
N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 9215886
N-[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6041514
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 5427556
N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
CID 59185901
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 6079252
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135479500

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide (CID 9460592) is N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/N=C\c2cc(Br)c3c(c2)OCO3)c1.
What is the InChIKey of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is YVPYISGIAYUJIV-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c1-22-12-5-11(6-13(7-12)23-2)17(21)20-19-8-10-3-14(18)16-15(4-10)24-9-25-16/h3-8H,9H2,1-2H3,(H,20,21)/b19-8-.
What are the key properties of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide?
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 407.22 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 9460592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).