3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

C21H28N4O2 — CID 51052742

IUPAC3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(NC3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C21H28N4O2/c1-23-11-13-25(14-12-23)19-18(20(26)21(19)27)22-17-7-9-24(10-8-17)15-16-5-3-2-4-6-16/h2-6,17,22H,7-15H2,1H3
InChIKeyWBKTXCSRGTUJCX-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.11
Rot. Bonds5

About 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 51052742) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID51052742
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(NC3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C21H28N4O2/c1-23-11-13-25(14-12-23)19-18(20(26)21(19)27)22-17-7-9-24(10-8-17)15-16-5-3-2-4-6-16/h2-6,17,22H,7-15H2,1H3
InChIKeyWBKTXCSRGTUJCX-UHFFFAOYSA-N
XLogP1.11
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396
3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
CID 53371340
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53368927
N-(1-benzylpiperidin-4-yl)-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 71570992
1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558575
[9-[(1-benzylpiperidin-4-yl)amino]acridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 11698881
[9-[(1-benzylpiperidin-4-yl)amino]acridin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 16729343
3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53367643
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
2-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1H-pyrimidin-6-one
CID 135719651
1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 51052742) is 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is CN1CCN(c2c(NC3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is WBKTXCSRGTUJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-11-13-25(14-12-23)19-18(20(26)21(19)27)22-17-7-9-24(10-8-17)15-16-5-3-2-4-6-16/h2-6,17,22H,7-15H2,1H3.
What are the key properties of 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 368.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51052742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).