(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide

C18H16BrN3O3 — CID 108815782

IUPAC(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
SMILESCOc1ccc(OC)c(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C18H16BrN3O3/c1-24-15-7-8-17(25-2)16(9-15)21-11-12(10-20)18(23)22-14-5-3-13(19)4-6-14/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-
InChIKeyXSUJYXZNFJRJCL-QXMHVHEDSA-N
MW402.25 g/mol
LogP3.92
Rot. Bonds6

About (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide

(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide (PubChem CID 108815782) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
PubChem CID108815782
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
SMILESCOc1ccc(OC)c(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C18H16BrN3O3/c1-24-15-7-8-17(25-2)16(9-15)21-11-12(10-20)18(23)22-14-5-3-13(19)4-6-14/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-
InChIKeyXSUJYXZNFJRJCL-QXMHVHEDSA-N
XLogP3.92
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108818475
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide
CID 108815962
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108837727
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828696
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828647
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide (CID 108815782) is (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide is COc1ccc(OC)c(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide?
The InChIKey is XSUJYXZNFJRJCL-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-24-15-7-8-17(25-2)16(9-15)21-11-12(10-20)18(23)22-14-5-3-13(19)4-6-14/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-.
What are the key properties of (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide?
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide has a molecular weight of 402.25 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide is sourced from PubChem (CID 108815782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).