N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C25H21BrN2O4 — CID 126318158

IUPACN-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C25H21BrN2O4/c1-3-13-31-22-12-10-21(26)14-20(22)16-27-28-25(29)19-9-11-23(24(15-19)30-2)32-17-18-7-5-4-6-8-18/h1,4-12,14-16H,13,17H2,2H3,(H,28,29)/b27-16+
InChIKeyJDOFKGKIBUXNHI-JVWAILMASA-N
MW493.36 g/mol
LogP4.81
Rot. Bonds9

About N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126318158) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID126318158
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC NameN-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C25H21BrN2O4/c1-3-13-31-22-12-10-21(26)14-20(22)16-27-28-25(29)19-9-11-23(24(15-19)30-2)32-17-18-7-5-4-6-8-18/h1,4-12,14-16H,13,17H2,2H3,(H,28,29)/b27-16+
InChIKeyJDOFKGKIBUXNHI-JVWAILMASA-N
XLogP4.81
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.81
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-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338966
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126315510
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126307229
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315
N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126323235
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126327184
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6300994
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323155
3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126323397
2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126324032

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126318158) is N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is C#CCOc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is JDOFKGKIBUXNHI-JVWAILMASA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-3-13-31-22-12-10-21(26)14-20(22)16-27-28-25(29)19-9-11-23(24(15-19)30-2)32-17-18-7-5-4-6-8-18/h1,4-12,14-16H,13,17H2,2H3,(H,28,29)/b27-16+.
What are the key properties of N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 493.36 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126318158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).