1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one

C18H25BrN2O2 — CID 69022195

IUPAC1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C=CC(=O)c2cc(Br)ccc2OCC)CC1
InChIInChI=1S/C18H25BrN2O2/c1-3-8-20-10-12-21(13-11-20)9-7-17(22)16-14-15(19)5-6-18(16)23-4-2/h5-7,9,14H,3-4,8,10-13H2,1-2H3
InChIKeyAOERBPNKVPLOCF-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.57
Rot. Bonds7

About 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one

1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 69022195) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one
PubChem CID69022195
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Name1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C=CC(=O)c2cc(Br)ccc2OCC)CC1
InChIInChI=1S/C18H25BrN2O2/c1-3-8-20-10-12-21(13-11-20)9-7-17(22)16-14-15(19)5-6-18(16)23-4-2/h5-7,9,14H,3-4,8,10-13H2,1-2H3
InChIKeyAOERBPNKVPLOCF-UHFFFAOYSA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 69026455
1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82051150
1-(5-bromo-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051148
5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
CID 17353233
(5-bromo-2-ethoxyphenyl)-cyclopropylmethanone
CID 43311304
1-(5-bromo-2-ethoxyphenyl)-2-methoxyethanone
CID 82051142
4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313138
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788125
5-bromo-N-cyclopropyl-2-ethoxybenzamide
CID 135563587
1-(5-bromo-2-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051145
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one (CID 69022195) is 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one is CCCN1CCN(C=CC(=O)c2cc(Br)ccc2OCC)CC1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is AOERBPNKVPLOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-3-8-20-10-12-21(13-11-20)9-7-17(22)16-14-15(19)5-6-18(16)23-4-2/h5-7,9,14H,3-4,8,10-13H2,1-2H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one?
1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 381.31 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69022195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).