N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

C20H21BrN2O4 — CID 126321514

IUPACN-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCC)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-4-10-27-18-8-6-14(12-19(18)25-3)20(24)23-22-13-15-11-16(21)7-9-17(15)26-5-2/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,23,24)/b22-13+
InChIKeyVCORQKALVYFKRQ-LPYMAVHISA-N
MW433.30 g/mol
LogP4.19
Rot. Bonds9

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

N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 126321514) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
PubChem CID126321514
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC NameN-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCC)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-4-10-27-18-8-6-14(12-19(18)25-3)20(24)23-22-13-15-11-16(21)7-9-17(15)26-5-2/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,23,24)/b22-13+
InChIKeyVCORQKALVYFKRQ-LPYMAVHISA-N
XLogP4.19
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126323011
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 137160331
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137045325
[4-bromo-2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126325803
N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328663
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331818
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319051
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (CID 126321514) is N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCC)cc1OC.
What is the InChIKey of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is VCORQKALVYFKRQ-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-4-10-27-18-8-6-14(12-19(18)25-3)20(24)23-22-13-15-11-16(21)7-9-17(15)26-5-2/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,23,24)/b22-13+.
What are the key properties of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 433.30 g/mol, XLogP of 4.19, 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-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126321514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).