2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide

C21H23BrN4O3 — CID 55706766

IUPAC2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)c2ccc(Oc3cccc(Br)c3)nc2)CC1
InChIInChI=1S/C21H23BrN4O3/c1-2-8-23-19(27)15-25-9-11-26(12-10-25)21(28)16-6-7-20(24-14-16)29-18-5-3-4-17(22)13-18/h2-7,13-14H,1,8-12,15H2,(H,23,27)
InChIKeyPUWHMSMVQSMORW-UHFFFAOYSA-N
MW459.34 g/mol
LogP2.70
Rot. Bonds7

About 2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 55706766) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID55706766
Molecular FormulaC21H23BrN4O3
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC Name2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)c2ccc(Oc3cccc(Br)c3)nc2)CC1
InChIInChI=1S/C21H23BrN4O3/c1-2-8-23-19(27)15-25-9-11-26(12-10-25)21(28)16-6-7-20(24-14-16)29-18-5-3-4-17(22)13-18/h2-7,13-14H,1,8-12,15H2,(H,23,27)
InChIKeyPUWHMSMVQSMORW-UHFFFAOYSA-N
XLogP2.70
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 55706766) is 2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(C(=O)c2ccc(Oc3cccc(Br)c3)nc2)CC1.
What is the InChIKey of 2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is PUWHMSMVQSMORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/c1-2-8-23-19(27)15-25-9-11-26(12-10-25)21(28)16-6-7-20(24-14-16)29-18-5-3-4-17(22)13-18/h2-7,13-14H,1,8-12,15H2,(H,23,27).
What are the key properties of 2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 459.34 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55706766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).