2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide

C16H22BrN3O — CID 46493823

IUPAC2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C16H22BrN3O/c1-2-7-18-16(21)13-20-10-8-19(9-11-20)12-14-5-3-4-6-15(14)17/h2-6H,1,7-13H2,(H,18,21)
InChIKeyVBXMDFHJYNOYEX-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.87
Rot. Bonds6

About 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 46493823) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID46493823
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C16H22BrN3O/c1-2-7-18-16(21)13-20-10-8-19(9-11-20)12-14-5-3-4-6-15(14)17/h2-6H,1,7-13H2,(H,18,21)
InChIKeyVBXMDFHJYNOYEX-UHFFFAOYSA-N
XLogP1.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 34921988
4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-N-phenylbenzamide
CID 30662190
1-[(2-bromophenyl)methyl]-3-prop-2-enylurea
CID 108897925
2-[4-(2-amino-2-phenylacetyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 119837821
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55462140
2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 34922594
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55437296
methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate
CID 46516315
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 37406824

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 46493823) is 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is VBXMDFHJYNOYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-2-7-18-16(21)13-20-10-8-19(9-11-20)12-14-5-3-4-6-15(14)17/h2-6H,1,7-13H2,(H,18,21).
What are the key properties of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 352.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 46493823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).