N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide

C22H25BrN2O4 — CID 2352270

IUPACN-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NN=C/C(Br)=C/c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C22H25BrN2O4/c1-4-27-19-13-17(14-20(28-5-2)21(19)29-6-3)22(26)25-24-15-18(23)12-16-10-8-7-9-11-16/h7-15H,4-6H2,1-3H3,(H,25,26)/b18-12-,24-15?
InChIKeyTTYYBSFVVRPJHE-OBQVUKCPSA-N
MW461.36 g/mol
LogP5.03
Rot. Bonds10

About N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide

N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide (PubChem CID 2352270) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide
PubChem CID2352270
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC NameN-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NN=C/C(Br)=C/c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C22H25BrN2O4/c1-4-27-19-13-17(14-20(28-5-2)21(19)29-6-3)22(26)25-24-15-18(23)12-16-10-8-7-9-11-16/h7-15H,4-6H2,1-3H3,(H,25,26)/b18-12-,24-15?
InChIKeyTTYYBSFVVRPJHE-OBQVUKCPSA-N
XLogP5.03
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.03
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'}

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Related Compounds

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-(diethylamino)benzamide
CID 6902093
1-N-[(2-bromo-3-phenylprop-2-enylidene)amino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 123764142
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185211
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]pyridine-3-carboxamide
CID 6869295
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(2-cyanophenoxy)acetamide
CID 9467627
N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3,4,5-triethoxybenzamide
CID 4281813
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-phenylacetamide
CID 5407602
3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6864976
N-(benzylideneamino)-3,4,5-tris(phenylmethoxy)benzamide
CID 4523906
5-bromo-N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-hydroxybenzamide
CID 6896293
3,4,5-triethoxy-N-[1-(4-methylphenyl)propylideneamino]benzamide
CID 4109578
3,4,5-triethoxy-N-[[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 4105259

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide (CID 2352270) is N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NN=C/C(Br)=C/c2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide?
The InChIKey is TTYYBSFVVRPJHE-OBQVUKCPSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-4-27-19-13-17(14-20(28-5-2)21(19)29-6-3)22(26)25-24-15-18(23)12-16-10-8-7-9-11-16/h7-15H,4-6H2,1-3H3,(H,25,26)/b18-12-,24-15?.
What are the key properties of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide?
N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide has a molecular weight of 461.36 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 2352270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).