3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione

C18H20ClN3O2 — CID 53367674

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC2CC2)c(N2CCN(c3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C18H20ClN3O2/c19-13-2-1-3-14(10-13)21-6-8-22(9-7-21)16-15(17(23)18(16)24)20-11-12-4-5-12/h1-3,10,12,20H,4-9,11H2
InChIKeyZWRRXBOWRKZGTN-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.08
Rot. Bonds5

About 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione

3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53367674) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53367674
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC2CC2)c(N2CCN(c3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C18H20ClN3O2/c19-13-2-1-3-14(10-13)21-6-8-22(9-7-21)16-15(17(23)18(16)24)20-11-12-4-5-12/h1-3,10,12,20H,4-9,11H2
InChIKeyZWRRXBOWRKZGTN-UHFFFAOYSA-N
XLogP2.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione
CID 71964870
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 53369682
4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 23643230
1-(3-chlorophenyl)-4-ethylpiperidine
CID 178142093
[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]methanamine
CID 28801360
1-(4-tert-butylcyclohexyl)-4-(3-chlorophenyl)piperazine
CID 784467
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 53161135
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551540
3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 98300515
[2-[4-(3-chlorophenyl)piperazin-1-yl]cyclobutyl]methanamine
CID 80997683
1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium
CID 6938406
1-(3-chlorophenyl)azonane
CID 145391535

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione (CID 53367674) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCC2CC2)c(N2CCN(c3cccc(Cl)c3)CC2)c1=O.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZWRRXBOWRKZGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-13-2-1-3-14(10-13)21-6-8-22(9-7-21)16-15(17(23)18(16)24)20-11-12-4-5-12/h1-3,10,12,20H,4-9,11H2.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione?
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 345.83 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53367674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).