(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide

C18H15BrN4O2 — CID 108815697

IUPAC(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H15BrN4O2/c1-12(24)22-16-8-6-15(7-9-16)21-11-13(10-20)18(25)23-17-4-2-14(19)3-5-17/h2-9,11,21H,1H3,(H,22,24)(H,23,25)/b13-11-
InChIKeyAKOKIKNOSQOTCI-QBFSEMIESA-N
MW399.25 g/mol
LogP3.87
Rot. Bonds5

About (Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide

(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide (PubChem CID 108815697) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is (Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
PubChem CID108815697
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H15BrN4O2/c1-12(24)22-16-8-6-15(7-9-16)21-11-13(10-20)18(25)23-17-4-2-14(19)3-5-17/h2-9,11,21H,1H3,(H,22,24)(H,23,25)/b13-11-
InChIKeyAKOKIKNOSQOTCI-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-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108818847
[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108815890
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-ethylanilino)prop-2-enamide
CID 108818617
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide (CID 108815697) is (Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide is CC(=O)Nc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of (Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
The InChIKey is AKOKIKNOSQOTCI-QBFSEMIESA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-12(24)22-16-8-6-15(7-9-16)21-11-13(10-20)18(25)23-17-4-2-14(19)3-5-17/h2-9,11,21H,1H3,(H,22,24)(H,23,25)/b13-11-.
What are the key properties of (Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-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)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108815697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).