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

C22H25BrN2O4 — CID 6901944

IUPACN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=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-BETUUBAFSA-N
MW461.36 g/mol
LogP5.03
Rot. Bonds10

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

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide (PubChem CID 6901944) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide
PubChem CID6901944
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=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-BETUUBAFSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide (CID 6901944) is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)N/N=C/C(Br)=C/c2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide?
The InChIKey is TTYYBSFVVRPJHE-BETUUBAFSA-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-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide?
N-[(E)-[(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-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 6901944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).