(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one

C14H17Cl2N2O+ — CID 7893084

IUPAC(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESC[NH+]1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N2O/c1-17-6-8-18(9-7-17)14(19)5-3-11-2-4-12(15)13(16)10-11/h2-5,10H,6-9H2,1H3/p+1/b5-3+
InChIKeyUQMBBVJONOMWES-HWKANZROSA-O
MW300.21 g/mol
LogP1.36
Rot. Bonds2

About (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one (PubChem CID 7893084) has the molecular formula C14H17Cl2N2O+ and a molecular weight of 300.21 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
PubChem CID7893084
Molecular FormulaC14H17Cl2N2O+
Molecular Weight300.21 g/mol
Exact Mass299.07
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESC[NH+]1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N2O/c1-17-6-8-18(9-7-17)14(19)5-3-11-2-4-12(15)13(16)10-11/h2-5,10H,6-9H2,1H3/p+1/b5-3+
InChIKeyUQMBBVJONOMWES-HWKANZROSA-O
XLogP1.36
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
CID 116681222
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
(E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33173404
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
CID 69406475
N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 44529380
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9181094

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one (CID 7893084) is (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one is C[NH+]1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The InChIKey is UQMBBVJONOMWES-HWKANZROSA-O. The full InChI is InChI=1S/C14H16Cl2N2O/c1-17-6-8-18(9-7-17)14(19)5-3-11-2-4-12(15)13(16)10-11/h2-5,10H,6-9H2,1H3/p+1/b5-3+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one has a molecular weight of 300.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7893084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).