N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide

C19H17BrN2O4 — CID 6300994

IUPACN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
SMILESC#CCOc1ccc(Br)cc1/C=N\NC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C19H17BrN2O4/c1-4-7-26-18-6-5-15(20)8-14(18)12-21-22-19(23)13-9-16(24-2)11-17(10-13)25-3/h1,5-6,8-12H,7H2,2-3H3,(H,22,23)/b21-12-
InChIKeyBLVQPIFKLLQTKQ-MTJSOVHGSA-N
MW417.26 g/mol
LogP3.24
Rot. Bonds7

About N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide

N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide (PubChem CID 6300994) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
PubChem CID6300994
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC NameN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
SMILESC#CCOc1ccc(Br)cc1/C=N\NC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C19H17BrN2O4/c1-4-7-26-18-6-5-15(20)8-14(18)12-21-22-19(23)13-9-16(24-2)11-17(10-13)25-3/h1,5-6,8-12H,7H2,2-3H3,(H,22,23)/b21-12-
InChIKeyBLVQPIFKLLQTKQ-MTJSOVHGSA-N
XLogP3.24
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21370809
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318158
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 4522327
N-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 9460639
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
1-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507819
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126272280
3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126323397

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide (CID 6300994) is N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide is C#CCOc1ccc(Br)cc1/C=N\NC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is BLVQPIFKLLQTKQ-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-4-7-26-18-6-5-15(20)8-14(18)12-21-22-19(23)13-9-16(24-2)11-17(10-13)25-3/h1,5-6,8-12H,7H2,2-3H3,(H,22,23)/b21-12-.
What are the key properties of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide?
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 417.26 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 6300994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).