N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide

C18H18BrN3O — CID 2850395

IUPACN-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide
SMILESCc1ccccc1NCC(=O)NN=CC(Br)=Cc1ccccc1
InChIInChI=1S/C18H18BrN3O/c1-14-7-5-6-10-17(14)20-13-18(23)22-21-12-16(19)11-15-8-3-2-4-9-15/h2-12,20H,13H2,1H3,(H,22,23)
InChIKeyXZZIGJLEBBGFLX-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.94
Rot. Bonds6

About N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide (PubChem CID 2850395) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide
PubChem CID2850395
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC NameN-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide
SMILESCc1ccccc1NCC(=O)NN=CC(Br)=Cc1ccccc1
InChIInChI=1S/C18H18BrN3O/c1-14-7-5-6-10-17(14)20-13-18(23)22-21-12-16(19)11-15-8-3-2-4-9-15/h2-12,20H,13H2,1H3,(H,22,23)
InChIKeyXZZIGJLEBBGFLX-UHFFFAOYSA-N
XLogP3.94
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-phenylacetamide
CID 5407602
2-(2-methylanilino)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 870845
N-(benzylideneamino)-2-(2,4-dimethylanilino)acetamide
CID 967979
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 91897432
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 135419703
N-[(Z)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-2-(2-methylanilino)acetamide
CID 126457936
2-anilino-N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 129431732
N-[(E)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 135939477
N-[(3,4-dichlorophenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 4111290
N-[(Z)-[(Z)-1,3-diphenylprop-2-enylidene]amino]-2-(2-methylanilino)acetamide
CID 93046781
N-(benzylideneamino)-2-(4-methylanilino)acetamide
CID 689462
2-(2-methylanilino)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6872977

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide?
The IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide (CID 2850395) is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide.
What is the SMILES notation for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide?
The canonical SMILES for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide is Cc1ccccc1NCC(=O)NN=CC(Br)=Cc1ccccc1.
What is the InChIKey of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide?
The InChIKey is XZZIGJLEBBGFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-14-7-5-6-10-17(14)20-13-18(23)22-21-12-16(19)11-15-8-3-2-4-9-15/h2-12,20H,13H2,1H3,(H,22,23).
What are the key properties of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide?
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide has a molecular weight of 372.27 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylanilino)acetamide is sourced from PubChem (CID 2850395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).