3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid

C14H27N3O3 — CID 114897698

IUPAC3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(CCN(C)C)C1CCN(C)CC1
InChIInChI=1S/C14H27N3O3/c1-11(14(19)20)13(18)17(10-9-15(2)3)12-5-7-16(4)8-6-12/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeyIJJAJYWGZLWXMF-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.19
Rot. Bonds6

About 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid

3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897698) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114897698
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(CCN(C)C)C1CCN(C)CC1
InChIInChI=1S/C14H27N3O3/c1-11(14(19)20)13(18)17(10-9-15(2)3)12-5-7-16(4)8-6-12/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeyIJJAJYWGZLWXMF-UHFFFAOYSA-N
XLogP0.19
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)propanamide
CID 114014439
2-amino-N-[2-(dimethylamino)ethyl]-4-methyl-N-(1-methylpiperidin-4-yl)pentanamide
CID 60954174
3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoic acid
CID 62232103
2-amino-N-[2-(dimethylamino)ethyl]-2-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 61266425
5-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-5-oxopentanoic acid
CID 60950165
3-amino-N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)propanamide
CID 54873923
N-[2-(dimethylamino)ethyl]-4-hydroxy-N-(1-methylpiperidin-4-yl)butanamide
CID 79203320
3-[cyclopropyl(2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897517
2,3-dimethyl-4-[methyl-(1-methylpiperidin-4-yl)amino]-4-oxobutanoic acid
CID 103495844
4-amino-N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)cyclopent-2-ene-1-carboxamide
CID 79210135
5-chloro-N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)pentanamide
CID 60948355
N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950158

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid (CID 114897698) is 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(CCN(C)C)C1CCN(C)CC1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is IJJAJYWGZLWXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-11(14(19)20)13(18)17(10-9-15(2)3)12-5-7-16(4)8-6-12/h11-12H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid?
3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 285.39 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).