(Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide

C15H18BrN3O — CID 2270899

IUPAC(Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)c(Br)c1
InChIInChI=1S/C15H18BrN3O/c1-10(2)18-15(20)12(9-17)7-11-5-6-14(19(3)4)13(16)8-11/h5-8,10H,1-4H3,(H,18,20)/b12-7-
InChIKeyFDEDAMPIZZBCAQ-GHXNOFRVSA-N
MW336.23 g/mol
LogP2.95
Rot. Bonds4

About (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide

(Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 2270899) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID2270899
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name(Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)c(Br)c1
InChIInChI=1S/C15H18BrN3O/c1-10(2)18-15(20)12(9-17)7-11-5-6-14(19(3)4)13(16)8-11/h5-8,10H,1-4H3,(H,18,20)/b12-7-
InChIKeyFDEDAMPIZZBCAQ-GHXNOFRVSA-N
XLogP2.95
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide (CID 2270899) is (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)c(Br)c1.
What is the InChIKey of (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is FDEDAMPIZZBCAQ-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-10(2)18-15(20)12(9-17)7-11-5-6-14(19(3)4)13(16)8-11/h5-8,10H,1-4H3,(H,18,20)/b12-7-.
What are the key properties of (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 336.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 2270899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).