3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid

C10H19N3O3 — CID 62230217

IUPAC3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid
SMILESCN1CCN(CCNC(=O)CC(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c1-12-4-6-13(7-5-12)3-2-11-9(14)8-10(15)16/h2-8H2,1H3,(H,11,14)(H,15,16)
InChIKeyOFWKRVDGBHUMTC-UHFFFAOYSA-N
MW229.28 g/mol
LogP-1.18
Rot. Bonds5

About 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid

3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid (PubChem CID 62230217) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid
PubChem CID62230217
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid
SMILESCN1CCN(CCNC(=O)CC(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c1-12-4-6-13(7-5-12)3-2-11-9(14)8-10(15)16/h2-8H2,1H3,(H,11,14)(H,15,16)
InChIKeyOFWKRVDGBHUMTC-UHFFFAOYSA-N
XLogP-1.18
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 60925043
N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide
CID 138462768
1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 59006454
N-[3-(4-methylpiperazin-1-yl)propyl]-3-oxobutanamide
CID 61251319
ethane;2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 178091821
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285589
(2R)-2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 78972093
N-(2-aminoethyl)-N'-[2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 54861073
3-(4-methylpiperazin-1-yl)-N-propylpropanamide
CID 109011333
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-(propan-2-ylamino)butanamide
CID 54860825
ethane;4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 170620948
6-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxoheptanamide
CID 140937076

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid (CID 62230217) is 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid is CN1CCN(CCNC(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid?
The InChIKey is OFWKRVDGBHUMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-12-4-6-13(7-5-12)3-2-11-9(14)8-10(15)16/h2-8H2,1H3,(H,11,14)(H,15,16).
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid?
3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid has a molecular weight of 229.28 g/mol, XLogP of -1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62230217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).