(E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid

C14H26N2O2 — CID 115237429

IUPAC(E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid
SMILESCN1CCCC(C(C)(C)CNC/C=C/C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-14(2,11-15-8-4-7-13(17)18)12-6-5-9-16(3)10-12/h4,7,12,15H,5-6,8-11H2,1-3H3,(H,17,18)/b7-4+
InChIKeyLFPPPULBEJINEH-QPJJXVBHSA-N
MW254.37 g/mol
LogP1.58
Rot. Bonds6

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

(E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid (PubChem CID 115237429) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid
PubChem CID115237429
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name(E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid
SMILESCN1CCCC(C(C)(C)CNC/C=C/C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-14(2,11-15-8-4-7-13(17)18)12-6-5-9-16(3)10-12/h4,7,12,15H,5-6,8-11H2,1-3H3,(H,17,18)/b7-4+
InChIKeyLFPPPULBEJINEH-QPJJXVBHSA-N
XLogP1.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221764
2-methyl-3-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]propanoic acid
CID 115219677
N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]acetamide
CID 115191508
N-(chloromethyl)-2-methyl-2-(1-methylpiperidin-3-yl)propan-1-amine
CID 115263731
2-[[2-methyl-2-(1-methylpyrrolidin-3-yl)propyl]amino]acetaldehyde
CID 115223620
[2-methyl-2-(1-methylpiperidin-3-yl)propyl]carbamothioic S-acid
CID 115170602
2-hydroxy-2-methyl-N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]propanamide
CID 115179064
N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-2-(propan-2-ylamino)acetamide
CID 115158389
2-(cyclopropylamino)-N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]acetamide
CID 115158615
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-methyl-2-(1-methylpiperidin-3-yl)propan-1-amine
CID 115244469
2-methyl-2-(1-methylpiperidin-3-yl)-N-(morpholin-3-ylmethyl)propan-1-amine
CID 115238229
3-cyano-N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]propanamide
CID 115174091

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid (CID 115237429) is (E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid is CN1CCCC(C(C)(C)CNC/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid?
The InChIKey is LFPPPULBEJINEH-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-14(2,11-15-8-4-7-13(17)18)12-6-5-9-16(3)10-12/h4,7,12,15H,5-6,8-11H2,1-3H3,(H,17,18)/b7-4+.
What are the key properties of (E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid?
(E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid has a molecular weight of 254.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]but-2-enoic acid is sourced from PubChem (CID 115237429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).