3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid

C13H24N2O2 — CID 103246980

IUPAC3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCCCN1CCC(NCC(C)=CC(=O)O)CC1
InChIInChI=1S/C13H24N2O2/c1-3-6-15-7-4-12(5-8-15)14-10-11(2)9-13(16)17/h9,12,14H,3-8,10H2,1-2H3,(H,16,17)
InChIKeyNFWAHMJCTCZVNU-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.48
Rot. Bonds6

About 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid

3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid (PubChem CID 103246980) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid
PubChem CID103246980
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCCCN1CCC(NCC(C)=CC(=O)O)CC1
InChIInChI=1S/C13H24N2O2/c1-3-6-15-7-4-12(5-8-15)14-10-11(2)9-13(16)17/h9,12,14H,3-8,10H2,1-2H3,(H,16,17)
InChIKeyNFWAHMJCTCZVNU-UHFFFAOYSA-N
XLogP1.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic 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

4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid
CID 103260579
ethyl 2-[(1-propylpiperidin-4-yl)amino]acetate
CID 60681705
1-piperidin-1-yl-2-[(1-propylpiperidin-4-yl)amino]ethanone
CID 60695761
1-(4-methylpiperazin-1-yl)-2-[(1-propylpiperidin-4-yl)amino]ethanone
CID 60695559
N-pentan-2-yl-2-[(1-propylpiperidin-4-yl)amino]acetamide
CID 60695886
N-methyl-N-propan-2-yl-2-[(1-propylpiperidin-4-yl)amino]acetamide
CID 60695690
2-[(1-ethylpiperidin-4-yl)amino]acetic acid
CID 43135208
N-(4-methylphenyl)-2-[(1-propylpiperidin-4-yl)amino]acetamide
CID 60695712
N-(2-cyanoethyl)-2-[(1-propylpiperidin-4-yl)amino]acetamide
CID 60695587
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-propylpiperidin-4-amine
CID 39820519
N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 61251540
4-[(1-propylazepan-4-yl)amino]butanoic acid
CID 65073653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid (CID 103246980) is 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid is CCCN1CCC(NCC(C)=CC(=O)O)CC1.
What is the InChIKey of 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid?
The InChIKey is NFWAHMJCTCZVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-3-6-15-7-4-12(5-8-15)14-10-11(2)9-13(16)17/h9,12,14H,3-8,10H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid?
3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-propylpiperidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103246980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).