1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one

C18H21ClN2O4 — CID 46564647

IUPAC1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C18H21ClN2O4/c1-12(2)18(23)21-7-5-20(6-8-21)16(22)4-3-13-9-14(19)17-15(10-13)24-11-25-17/h3-4,9-10,12H,5-8,11H2,1-2H3/b4-3+
InChIKeyBLAWHPBTELNOFF-ONEGZZNKSA-N
MW364.83 g/mol
LogP2.41
Rot. Bonds3

About 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 46564647) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID46564647
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C18H21ClN2O4/c1-12(2)18(23)21-7-5-20(6-8-21)16(22)4-3-13-9-14(19)17-15(10-13)24-11-25-17/h3-4,9-10,12H,5-8,11H2,1-2H3/b4-3+
InChIKeyBLAWHPBTELNOFF-ONEGZZNKSA-N
XLogP2.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.41
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

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 30485299
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 55488008
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 17489474
3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 126773273
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 39754743
(E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one
CID 118715436
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8836037
1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide
CID 49402728
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 9402331

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one (CID 46564647) is 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is BLAWHPBTELNOFF-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-12(2)18(23)21-7-5-20(6-8-21)16(22)4-3-13-9-14(19)17-15(10-13)24-11-25-17/h3-4,9-10,12H,5-8,11H2,1-2H3/b4-3+.
What are the key properties of 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 364.83 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 46564647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).