3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid

C14H28N2O2 — CID 115220443

IUPAC3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid
SMILESCN1CCCC(CCNCC(C)(C)CC(=O)O)C1
InChIInChI=1S/C14H28N2O2/c1-14(2,9-13(17)18)11-15-7-6-12-5-4-8-16(3)10-12/h12,15H,4-11H2,1-3H3,(H,17,18)
InChIKeyOQMMWQLYPMJEKG-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.81
Rot. Bonds7

About 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid

3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid (PubChem CID 115220443) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid
PubChem CID115220443
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid
SMILESCN1CCCC(CCNCC(C)(C)CC(=O)O)C1
InChIInChI=1S/C14H28N2O2/c1-14(2,9-13(17)18)11-15-7-6-12-5-4-8-16(3)10-12/h12,15H,4-11H2,1-3H3,(H,17,18)
InChIKeyOQMMWQLYPMJEKG-UHFFFAOYSA-N
XLogP1.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic 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

3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
CID 115220444
2,2-dimethyl-N'-[2-(1-methylpiperidin-3-yl)ethyl]propane-1,3-diamine
CID 115200230
3,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]butanoic acid
CID 115220242
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
2-amino-2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
CID 115152765
2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine
CID 115204592
2-(1-methylpiperidin-3-yl)ethylurea
CID 115168583
N-methyl-N'-[2-(1-methylpiperidin-3-yl)ethyl]ethane-1,2-diamine
CID 115196067
4-methyl-1-N-[2-(1-methylpiperidin-3-yl)ethyl]pentane-1,4-diamine
CID 115205476
1-N,2-dimethyl-2-N-[2-(1-methylpiperidin-3-yl)ethyl]propane-1,2-diamine
CID 115132980
(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 115177299
3-[[2-(1-methylpiperidin-3-yl)acetyl]amino]propanoic acid
CID 110837529

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid (CID 115220443) is 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid is CN1CCCC(CCNCC(C)(C)CC(=O)O)C1.
What is the InChIKey of 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid?
The InChIKey is OQMMWQLYPMJEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-14(2,9-13(17)18)11-15-7-6-12-5-4-8-16(3)10-12/h12,15H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid?
3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid has a molecular weight of 256.39 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid is sourced from PubChem (CID 115220443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).