1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid

C23H37N3O5 — CID 71784743

IUPAC1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid
SMILESCc1cccc(CC(=O)N2CCC(CN3CCN(C)CC3C)CC2)c1.O=CO.O=CO
InChIInChI=1S/C21H33N3O.2CH2O2/c1-17-5-4-6-20(13-17)14-21(25)23-9-7-19(8-10-23)16-24-12-11-22(3)15-18(24)2;2*2-1-3/h4-6,13,18-19H,7-12,14-16H2,1-3H3;2*1H,(H,2,3)
InChIKeyMTUHWIGAWWNCFM-UHFFFAOYSA-N
MW435.57 g/mol
LogP1.81
Rot. Bonds4

About 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid

1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid (PubChem CID 71784743) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid.

Molecular Properties

Compound Name1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid
PubChem CID71784743
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Name1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid
SMILESCc1cccc(CC(=O)N2CCC(CN3CCN(C)CC3C)CC2)c1.O=CO.O=CO
InChIInChI=1S/C21H33N3O.2CH2O2/c1-17-5-4-6-20(13-17)14-21(25)23-9-7-19(8-10-23)16-24-12-11-22(3)15-18(24)2;2*2-1-3/h4-6,13,18-19H,7-12,14-16H2,1-3H3;2*1H,(H,2,3)
InChIKeyMTUHWIGAWWNCFM-UHFFFAOYSA-N
XLogP1.81
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid 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

1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid
CID 71784751
1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 97039635
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone;hydrochloride
CID 91659501
2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 167903948
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 52992527
2-cyclopentyl-1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]ethanone
CID 71784724
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 79880159

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid?
The IUPAC name of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid (CID 71784743) is 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid.
What is the SMILES notation for 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid?
The canonical SMILES for 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid is Cc1cccc(CC(=O)N2CCC(CN3CCN(C)CC3C)CC2)c1.O=CO.O=CO.
What is the InChIKey of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid?
The InChIKey is MTUHWIGAWWNCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2CH2O2/c1-17-5-4-6-20(13-17)14-21(25)23-9-7-19(8-10-23)16-24-12-11-22(3)15-18(24)2;2*2-1-3/h4-6,13,18-19H,7-12,14-16H2,1-3H3;2*1H,(H,2,3).
What are the key properties of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid?
1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid has a molecular weight of 435.57 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid is sourced from PubChem (CID 71784743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).