(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide

C18H15BrN4O2 — CID 108818839

IUPAC(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\Nc2ccccc2Br)cc1
InChIInChI=1S/C18H15BrN4O2/c1-12(24)22-14-6-8-15(9-7-14)23-18(25)13(10-20)11-21-17-5-3-2-4-16(17)19/h2-9,11,21H,1H3,(H,22,24)(H,23,25)/b13-11-
InChIKeyWFCDTFYXFDLSFS-QBFSEMIESA-N
MW399.25 g/mol
LogP3.87
Rot. Bonds5

About (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide

(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide (PubChem CID 108818839) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
PubChem CID108818839
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\Nc2ccccc2Br)cc1
InChIInChI=1S/C18H15BrN4O2/c1-12(24)22-14-6-8-15(9-7-14)23-18(25)13(10-20)11-21-17-5-3-2-4-16(17)19/h2-9,11,21H,1H3,(H,22,24)(H,23,25)/b13-11-
InChIKeyWFCDTFYXFDLSFS-QBFSEMIESA-N
XLogP3.87
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-3-(2-bromoanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855375
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-3-(2-bromoanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920712
(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 6220064
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pyridin-2-ylamino)prop-2-enamide
CID 108818677
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108815713
(Z)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844941
(E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide
CID 46920660
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108818817

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide (CID 108818839) is (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide is CC(=O)Nc1ccc(NC(=O)/C(C#N)=C\Nc2ccccc2Br)cc1.
What is the InChIKey of (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide?
The InChIKey is WFCDTFYXFDLSFS-QBFSEMIESA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-12(24)22-14-6-8-15(9-7-14)23-18(25)13(10-20)11-21-17-5-3-2-4-16(17)19/h2-9,11,21H,1H3,(H,22,24)(H,23,25)/b13-11-.
What are the key properties of (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide?
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide has a molecular weight of 399.25 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108818839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).