2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide

C18H19BrN2O — CID 154714560

IUPAC2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide
SMILESC=CC(c1ccccc1)C(C(=O)N(C)C)c1ccc(Br)cn1
InChIInChI=1S/C18H19BrN2O/c1-4-15(13-8-6-5-7-9-13)17(18(22)21(2)3)16-11-10-14(19)12-20-16/h4-12,15,17H,1H2,2-3H3
InChIKeyKNVKTRVKCZKVMK-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.99
Rot. Bonds5

About 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide

2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide (PubChem CID 154714560) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide
PubChem CID154714560
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide
SMILESC=CC(c1ccccc1)C(C(=O)N(C)C)c1ccc(Br)cn1
InChIInChI=1S/C18H19BrN2O/c1-4-15(13-8-6-5-7-9-13)17(18(22)21(2)3)16-11-10-14(19)12-20-16/h4-12,15,17H,1H2,2-3H3
InChIKeyKNVKTRVKCZKVMK-UHFFFAOYSA-N
XLogP3.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide (CID 154714560) is 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide is C=CC(c1ccccc1)C(C(=O)N(C)C)c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide?
The InChIKey is KNVKTRVKCZKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-4-15(13-8-6-5-7-9-13)17(18(22)21(2)3)16-11-10-14(19)12-20-16/h4-12,15,17H,1H2,2-3H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide?
2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide has a molecular weight of 359.27 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-N,N-dimethyl-3-phenylpent-4-enamide is sourced from PubChem (CID 154714560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).