(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide

C18H14BrN3O2 — CID 6220064

IUPAC(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2ccccc2Br)cc1
InChIInChI=1S/C18H14BrN3O2/c1-12(23)21-15-6-8-16(9-7-15)22-18(24)14(11-20)10-13-4-2-3-5-17(13)19/h2-10H,1H3,(H,21,23)(H,22,24)/b14-10+
InChIKeyXMCQDHRIZDMORF-GXDHUFHOSA-N
MW384.23 g/mol
LogP3.95
Rot. Bonds4

About (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide

(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide (PubChem CID 6220064) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide
PubChem CID6220064
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2ccccc2Br)cc1
InChIInChI=1S/C18H14BrN3O2/c1-12(23)21-15-6-8-16(9-7-15)22-18(24)14(11-20)10-13-4-2-3-5-17(13)19/h2-10H,1H3,(H,21,23)(H,22,24)/b14-10+
InChIKeyXMCQDHRIZDMORF-GXDHUFHOSA-N
XLogP3.95
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
2-cyano-3-(2-fluorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 4517104
3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3437484
(Z)-2-cyano-3-(2-iodophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2688955
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide (CID 6220064) is (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide is CC(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2ccccc2Br)cc1.
What is the InChIKey of (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide?
The InChIKey is XMCQDHRIZDMORF-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c1-12(23)21-15-6-8-16(9-7-15)22-18(24)14(11-20)10-13-4-2-3-5-17(13)19/h2-10H,1H3,(H,21,23)(H,22,24)/b14-10+.
What are the key properties of (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide?
(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide has a molecular weight of 384.23 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 6220064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).