3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide

C19H17Br2N3O3 — CID 5180952

IUPAC3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1c(Br)cc(C=NNC(=O)c2cccc(NC(C)=O)c2)cc1Br
InChIInChI=1S/C19H17Br2N3O3/c1-3-7-27-18-16(20)8-13(9-17(18)21)11-22-24-19(26)14-5-4-6-15(10-14)23-12(2)25/h3-6,8-11H,1,7H2,2H3,(H,23,25)(H,24,26)
InChIKeyXOHLNMFODUZKPP-UHFFFAOYSA-N
MW495.17 g/mol
LogP4.50
Rot. Bonds7

About 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide

3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide (PubChem CID 5180952) has the molecular formula C19H17Br2N3O3 and a molecular weight of 495.17 g/mol. Its IUPAC name is 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
PubChem CID5180952
Molecular FormulaC19H17Br2N3O3
Molecular Weight495.17 g/mol
Exact Mass492.96
IUPAC Name3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1c(Br)cc(C=NNC(=O)c2cccc(NC(C)=O)c2)cc1Br
InChIInChI=1S/C19H17Br2N3O3/c1-3-7-27-18-16(20)8-13(9-17(18)21)11-22-24-19(26)14-5-4-6-15(10-14)23-12(2)25/h3-6,8-11H,1,7H2,2H3,(H,23,25)(H,24,26)
InChIKeyXOHLNMFODUZKPP-UHFFFAOYSA-N
XLogP4.50
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.17
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-acetamido-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 3877269
N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575
3-acetamido-N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 135842502
3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 4309293
3-acetamido-N-[(3,5-dibromo-2-ethoxyphenyl)methylideneamino]benzamide
CID 4579243
3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126373687
4-acetamido-N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]benzamide
CID 3873499
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126260172
3-acetamido-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771273
2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126323493
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 3927350

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide (CID 5180952) is 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide is C=CCOc1c(Br)cc(C=NNC(=O)c2cccc(NC(C)=O)c2)cc1Br.
What is the InChIKey of 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The InChIKey is XOHLNMFODUZKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2N3O3/c1-3-7-27-18-16(20)8-13(9-17(18)21)11-22-24-19(26)14-5-4-6-15(10-14)23-12(2)25/h3-6,8-11H,1,7H2,2H3,(H,23,25)(H,24,26).
What are the key properties of 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide has a molecular weight of 495.17 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 5180952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).