(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide

C20H20BrN3O — CID 108820853

IUPAC(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C(C#N)=C\NCc2ccccc2Br)cc1
InChIInChI=1S/C20H20BrN3O/c1-14(2)15-7-9-18(10-8-15)24-20(25)17(11-22)13-23-12-16-5-3-4-6-19(16)21/h3-10,13-14,23H,12H2,1-2H3,(H,24,25)/b17-13-
InChIKeyGKKAFXRKMYJWOY-LGMDPLHJSA-N
MW398.30 g/mol
LogP4.71
Rot. Bonds6

About (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide

(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108820853) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID108820853
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C(C#N)=C\NCc2ccccc2Br)cc1
InChIInChI=1S/C20H20BrN3O/c1-14(2)15-7-9-18(10-8-15)24-20(25)17(11-22)13-23-12-16-5-3-4-6-19(16)21/h3-10,13-14,23H,12H2,1-2H3,(H,24,25)/b17-13-
InChIKeyGKKAFXRKMYJWOY-LGMDPLHJSA-N
XLogP4.71
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.71
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)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820788
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856549
(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860604
(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 108834620
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855430
(Z)-N-benzhydryl-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840575
(Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820821
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849155
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247
(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820870
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 108820853) is (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(NC(=O)/C(C#N)=C\NCc2ccccc2Br)cc1.
What is the InChIKey of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is GKKAFXRKMYJWOY-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-14(2)15-7-9-18(10-8-15)24-20(25)17(11-22)13-23-12-16-5-3-4-6-19(16)21/h3-10,13-14,23H,12H2,1-2H3,(H,24,25)/b17-13-.
What are the key properties of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 398.30 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108820853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).