2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C21H29N3O — CID 6363549

IUPAC2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cccc(N2CCN(CC(=O)c3cc(C)n(C)c3C)C[C@@H]2C)c1
InChIInChI=1S/C21H29N3O/c1-15-7-6-8-19(11-15)24-10-9-23(13-17(24)3)14-21(25)20-12-16(2)22(5)18(20)4/h6-8,11-12,17H,9-10,13-14H2,1-5H3/t17-/m0/s1
InChIKeyLLJRNBNLRNQXKW-KRWDZBQOSA-N
MW339.48 g/mol
LogP3.34
Rot. Bonds4

About 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 6363549) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID6363549
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cccc(N2CCN(CC(=O)c3cc(C)n(C)c3C)C[C@@H]2C)c1
InChIInChI=1S/C21H29N3O/c1-15-7-6-8-19(11-15)24-10-9-23(13-17(24)3)14-21(25)20-12-16(2)22(5)18(20)4/h6-8,11-12,17H,9-10,13-14H2,1-5H3/t17-/m0/s1
InChIKeyLLJRNBNLRNQXKW-KRWDZBQOSA-N
XLogP3.34
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone 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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 79943101
1-(2,5-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 55215426
2-[4-[3-(aminomethyl)phenyl]-3-methylpiperazin-1-yl]acetamide
CID 174464780
2-(3-methoxypiperidin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 113231238
2-(4-aminopiperidin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 62030350
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2464194
2-(4-methyl-2,3-dioxoquinoxalin-1-yl)-N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 46357058
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63609430
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658667
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757
phenyl 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carboxylate
CID 110658683
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 6363549) is 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cccc(N2CCN(CC(=O)c3cc(C)n(C)c3C)C[C@@H]2C)c1.
What is the InChIKey of 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is LLJRNBNLRNQXKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O/c1-15-7-6-8-19(11-15)24-10-9-23(13-17(24)3)14-21(25)20-12-16(2)22(5)18(20)4/h6-8,11-12,17H,9-10,13-14H2,1-5H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 339.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 6363549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).