3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid

C16H25N3O3 — CID 170861232

IUPAC3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
SMILESCc1cn(CCC(=O)O)c(C)c1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C16H25N3O3/c1-12-10-19(5-4-15(21)22)13(2)16(12)14(20)11-18-8-6-17(3)7-9-18/h10H,4-9,11H2,1-3H3,(H,21,22)
InChIKeyIJTVEEUTWXMRQQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.01
Rot. Bonds6

About 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid

3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid (PubChem CID 170861232) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
PubChem CID170861232
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
SMILESCc1cn(CCC(=O)O)c(C)c1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C16H25N3O3/c1-12-10-19(5-4-15(21)22)13(2)16(12)14(20)11-18-8-6-17(3)7-9-18/h10H,4-9,11H2,1-3H3,(H,21,22)
InChIKeyIJTVEEUTWXMRQQ-UHFFFAOYSA-N
XLogP1.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic 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-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861185
2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861230
3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
CID 170861249
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid
CID 171113363
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193413
1-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862015
2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid
CID 170861240
5-[2-(4-methylpiperazin-1-yl)acetyl]pyridine-2-carboxylic acid
CID 170861345
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid (CID 170861232) is 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid is Cc1cn(CCC(=O)O)c(C)c1C(=O)CN1CCN(C)CC1.
What is the InChIKey of 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid?
The InChIKey is IJTVEEUTWXMRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12-10-19(5-4-15(21)22)13(2)16(12)14(20)11-18-8-6-17(3)7-9-18/h10H,4-9,11H2,1-3H3,(H,21,22).
What are the key properties of 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid?
3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 170861232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).