(E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride

C20H26ClN3O4 — CID 167764036

IUPAC(E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)/C=C/C(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-27-16-6-4-15(5-7-16)18(24)8-9-19(25)22-11-13-23(14-12-22)20(26)17-3-2-10-21-17;/h4-9,17,21H,2-3,10-14H2,1H3;1H/b9-8+;
InChIKeyWNBDATVHQOPOBB-HRNDJLQDSA-N
MW407.90 g/mol
LogP1.28
Rot. Bonds5

About (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride

(E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride (PubChem CID 167764036) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride
PubChem CID167764036
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name(E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)/C=C/C(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-27-16-6-4-15(5-7-16)18(24)8-9-19(25)22-11-13-23(14-12-22)20(26)17-3-2-10-21-17;/h4-9,17,21H,2-3,10-14H2,1H3;1H/b9-8+;
InChIKeyWNBDATVHQOPOBB-HRNDJLQDSA-N
XLogP1.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxybenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119281944
ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 177039562
4-methoxy-N-[2-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 122081559
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119313382
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119282011
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311328
(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
(E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione
CID 167807871
N-(4-methoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 56832268
N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
CID 4836805
4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]benzamide;dihydrochloride
CID 119890505
4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride
CID 175528079

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride?
The IUPAC name of (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride (CID 167764036) is (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride is COc1ccc(C(=O)/C=C/C(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1.Cl.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride?
The InChIKey is WNBDATVHQOPOBB-HRNDJLQDSA-N. The full InChI is InChI=1S/C20H25N3O4.ClH/c1-27-16-6-4-15(5-7-16)18(24)8-9-19(25)22-11-13-23(14-12-22)20(26)17-3-2-10-21-17;/h4-9,17,21H,2-3,10-14H2,1H3;1H/b9-8+;.
What are the key properties of (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride?
(E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride is sourced from PubChem (CID 167764036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).