N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide

C18H22BrN3O3 — CID 72688858

IUPACN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide
SMILESCC(=O)N1CCN(C(=O)CCNC(=O)C=Cc2ccccc2Br)CC1
InChIInChI=1S/C18H22BrN3O3/c1-14(23)21-10-12-22(13-11-21)18(25)8-9-20-17(24)7-6-15-4-2-3-5-16(15)19/h2-7H,8-13H2,1H3,(H,20,24)
InChIKeyPGYFGOWSBWPCLI-UHFFFAOYSA-N
MW408.30 g/mol
LogP1.66
Rot. Bonds5

About N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide

N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide (PubChem CID 72688858) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide
PubChem CID72688858
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide
SMILESCC(=O)N1CCN(C(=O)CCNC(=O)C=Cc2ccccc2Br)CC1
InChIInChI=1S/C18H22BrN3O3/c1-14(23)21-10-12-22(13-11-21)18(25)8-9-20-17(24)7-6-15-4-2-3-5-16(15)19/h2-7H,8-13H2,1H3,(H,20,24)
InChIKeyPGYFGOWSBWPCLI-UHFFFAOYSA-N
XLogP1.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
(E)-3-(2-ethoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181845
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847
(E)-3-(2-bromophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 51159430
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
CID 110287264
(E)-3-(2-bromophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide
CID 43064141
(E)-3-(4-tert-butylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 134001701
(E)-3-(2-bromophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861687
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 8642433
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-phenylsulfanylacetamide
CID 56783474

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide (CID 72688858) is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide is CC(=O)N1CCN(C(=O)CCNC(=O)C=Cc2ccccc2Br)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide?
The InChIKey is PGYFGOWSBWPCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-14(23)21-10-12-22(13-11-21)18(25)8-9-20-17(24)7-6-15-4-2-3-5-16(15)19/h2-7H,8-13H2,1H3,(H,20,24).
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide?
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide has a molecular weight of 408.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide is sourced from PubChem (CID 72688858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).