2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid

C17H25N3O3 — CID 119359026

IUPAC2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid
SMILESCCN1CCN(c2ccc(C(=O)N(C)C(C)C(=O)O)cc2)CC1
InChIInChI=1S/C17H25N3O3/c1-4-19-9-11-20(12-10-19)15-7-5-14(6-8-15)16(21)18(3)13(2)17(22)23/h5-8,13H,4,9-12H2,1-3H3,(H,22,23)
InChIKeyOIIIQMPUSFXOHL-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.37
Rot. Bonds5

About 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid

2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid (PubChem CID 119359026) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid
PubChem CID119359026
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid
SMILESCCN1CCN(c2ccc(C(=O)N(C)C(C)C(=O)O)cc2)CC1
InChIInChI=1S/C17H25N3O3/c1-4-19-9-11-20(12-10-19)15-7-5-14(6-8-15)16(21)18(3)13(2)17(22)23/h5-8,13H,4,9-12H2,1-3H3,(H,22,23)
InChIKeyOIIIQMPUSFXOHL-UHFFFAOYSA-N
XLogP1.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-4-(4-hydroxypiperidin-1-yl)-N-methylbenzamide
CID 111464498
4-(4-ethylpiperazin-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylbenzamide
CID 109400509
4-(4-hydroxypiperidin-1-yl)-N-methyl-N-propan-2-ylbenzamide
CID 111911911
2-[cyclopropyl-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 122067321
4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-2,3-dimethylpentyl)benzamide
CID 111477879
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
2-[methyl-(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]propanoic acid
CID 119358653
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347790
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
4-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide;trihydrochloride
CID 139714848
2-acetamido-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methylbutanamide
CID 46807379
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid (CID 119359026) is 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid is CCN1CCN(c2ccc(C(=O)N(C)C(C)C(=O)O)cc2)CC1.
What is the InChIKey of 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid?
The InChIKey is OIIIQMPUSFXOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-19-9-11-20(12-10-19)15-7-5-14(6-8-15)16(21)18(3)13(2)17(22)23/h5-8,13H,4,9-12H2,1-3H3,(H,22,23).
What are the key properties of 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid?
2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid has a molecular weight of 319.41 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylpiperazin-1-yl)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119359026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).