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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).