3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid

C13H25N3O3 — CID 119911103

IUPAC3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid
SMILESCCN1CCN(C(=O)C(C)N(C)CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-4-15-7-9-16(10-8-15)13(19)11(2)14(3)6-5-12(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyHTZFWTKPVNVAAI-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.05
Rot. Bonds6

About 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid

3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid (PubChem CID 119911103) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid
PubChem CID119911103
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid
SMILESCCN1CCN(C(=O)C(C)N(C)CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-4-15-7-9-16(10-8-15)13(19)11(2)14(3)6-5-12(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyHTZFWTKPVNVAAI-UHFFFAOYSA-N
XLogP-0.05
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-2-methylpropanamide
CID 75396645
3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid
CID 119912257
2-[[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]-N,N-dimethylacetamide
CID 95901676
2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78786364
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid
CID 55005650
1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
CID 78786374
1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 4069425
4-[(4-ethylpiperazine-1-carbonyl)-propan-2-ylamino]butanoic acid
CID 61189767
1-(4-ethylpiperazin-1-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]propan-1-one
CID 109397804
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010652
(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7986281
2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 5149334

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid (CID 119911103) is 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid is CCN1CCN(C(=O)C(C)N(C)CCC(=O)O)CC1.
What is the InChIKey of 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The InChIKey is HTZFWTKPVNVAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-15-7-9-16(10-8-15)13(19)11(2)14(3)6-5-12(17)18/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid?
3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 119911103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).