N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide

C19H16BrClN2O3 — CID 126057291

IUPACN-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
SMILESC#CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1OC
InChIInChI=1S/C19H16BrClN2O3/c1-4-7-26-18-15(20)9-13(10-17(18)25-3)11-22-23-19(24)14-6-5-12(2)8-16(14)21/h1,5-6,8-11H,7H2,2-3H3,(H,23,24)/b22-11-
InChIKeyBVBRCLVBVCHUAV-JJFYIABZSA-N
MW435.71 g/mol
LogP4.20
Rot. Bonds6

About N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide

N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide (PubChem CID 126057291) has the molecular formula C19H16BrClN2O3 and a molecular weight of 435.71 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
PubChem CID126057291
Molecular FormulaC19H16BrClN2O3
Molecular Weight435.71 g/mol
Exact Mass434.00
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
SMILESC#CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1OC
InChIInChI=1S/C19H16BrClN2O3/c1-4-7-26-18-15(20)9-13(10-17(18)25-3)11-22-23-19(24)14-6-5-12(2)8-16(14)21/h1,5-6,8-11H,7H2,2-3H3,(H,23,24)/b22-11-
InChIKeyBVBRCLVBVCHUAV-JJFYIABZSA-N
XLogP4.20
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 54.20
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126059474
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559
N-[(Z)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-chloro-4-methylbenzamide
CID 126059918
2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126060251
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 5129271
2-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4545658
1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5114458
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330861
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3430902

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide (CID 126057291) is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide is C#CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1OC.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide?
The InChIKey is BVBRCLVBVCHUAV-JJFYIABZSA-N. The full InChI is InChI=1S/C19H16BrClN2O3/c1-4-7-26-18-15(20)9-13(10-17(18)25-3)11-22-23-19(24)14-6-5-12(2)8-16(14)21/h1,5-6,8-11H,7H2,2-3H3,(H,23,24)/b22-11-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide?
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide has a molecular weight of 435.71 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 126057291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).