3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C25H28N2O2 — CID 20921773

IUPAC3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(Nc3ccc(CN4CCCCC4)cc3)c(=O)c2=O)cc1C
InChIInChI=1S/C25H28N2O2/c1-16-13-18(3)21(14-17(16)2)22-23(25(29)24(22)28)26-20-9-7-19(8-10-20)15-27-11-5-4-6-12-27/h7-10,13-14,26H,4-6,11-12,15H2,1-3H3
InChIKeyWBOGRGLYRVTZDU-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.60
Rot. Bonds5

About 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 20921773) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID20921773
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(Nc3ccc(CN4CCCCC4)cc3)c(=O)c2=O)cc1C
InChIInChI=1S/C25H28N2O2/c1-16-13-18(3)21(14-17(16)2)22-23(25(29)24(22)28)26-20-9-7-19(8-10-20)15-27-11-5-4-6-12-27/h7-10,13-14,26H,4-6,11-12,15H2,1-3H3
InChIKeyWBOGRGLYRVTZDU-UHFFFAOYSA-N
XLogP4.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)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

Related Compounds

4,6-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 108776126
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
6-chloro-2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-amine
CID 108776133
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
1-[(4-methylphenyl)methyl]azepane
CID 3951815
4-ethyl-2-[4-(piperidin-1-ylmethyl)anilino]-1H-pyrimidin-6-one
CID 136683576
1-[(3,4,5-trimethylphenyl)methyl]piperidine
CID 91162015
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
4-(azepan-1-ylmethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 38099080
N-[(2-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 83960875
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
6-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-amine
CID 110377051

Frequently Asked Questions

What is the IUPAC name of 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 20921773) is 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1cc(C)c(-c2c(Nc3ccc(CN4CCCCC4)cc3)c(=O)c2=O)cc1C.
What is the InChIKey of 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is WBOGRGLYRVTZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-16-13-18(3)21(14-17(16)2)22-23(25(29)24(22)28)26-20-9-7-19(8-10-20)15-27-11-5-4-6-12-27/h7-10,13-14,26H,4-6,11-12,15H2,1-3H3.
What are the key properties of 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 388.51 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20921773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).