(2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid

C18H32N2O3 — CID 142036467

IUPAC(2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid
SMILESCC/C(=C\C=C(/C)OCCN(C)CCN1CCCCC1)C(=O)O
InChIInChI=1S/C18H32N2O3/c1-4-17(18(21)22)9-8-16(2)23-15-14-19(3)12-13-20-10-6-5-7-11-20/h8-9H,4-7,10-15H2,1-3H3,(H,21,22)/b16-8+,17-9+
InChIKeyOIDYAZQWGRSPLD-GONBZBRSSA-N
MW324.47 g/mol
LogP2.75
Rot. Bonds10

About (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid

(2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid (PubChem CID 142036467) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid
PubChem CID142036467
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name(2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid
SMILESCC/C(=C\C=C(/C)OCCN(C)CCN1CCCCC1)C(=O)O
InChIInChI=1S/C18H32N2O3/c1-4-17(18(21)22)9-8-16(2)23-15-14-19(3)12-13-20-10-6-5-7-11-20/h8-9H,4-7,10-15H2,1-3H3,(H,21,22)/b16-8+,17-9+
InChIKeyOIDYAZQWGRSPLD-GONBZBRSSA-N
XLogP2.75
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[methyl(2-piperidin-1-ylethyl)amino]propanoate
CID 62010889
5-[methyl(2-pyrrolidin-1-ylethyl)amino]pentanehydrazide
CID 63573579
2-amino-4-[methyl(2-pyrrolidin-1-ylethyl)amino]butanoic acid
CID 63211113
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid
CID 77101223
ethyl 3-[methyl(3-pyrrolidin-1-ylpropyl)amino]propanoate
CID 62011437
N-ethyl-N-methyl-2-piperidin-1-ylethanamine
CID 18427099
N,N'-dimethyl-N'-[2-[methyl-[2-(2-pyrrolidin-1-ylethoxy)ethyl]amino]ethyl]-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 118891655
2-[methyl-[2-[2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethoxy]ethoxy]ethyl]amino]ethanol
CID 118891624
2-[2-[2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethoxy]ethoxy]ethoxy]ethanol
CID 118891601
2-(dimethylamino)ethyl 3-pyrrolidin-1-ylpropanoate
CID 131853117
2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetohydrazide
CID 63573409
N-methyl-N-[2-(2-piperidin-1-ylethoxy)ethyl]butan-1-amine
CID 172611817

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid (CID 142036467) is (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid is CC/C(=C\C=C(/C)OCCN(C)CCN1CCCCC1)C(=O)O.
What is the InChIKey of (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid?
The InChIKey is OIDYAZQWGRSPLD-GONBZBRSSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-4-17(18(21)22)9-8-16(2)23-15-14-19(3)12-13-20-10-6-5-7-11-20/h8-9H,4-7,10-15H2,1-3H3,(H,21,22)/b16-8+,17-9+.
What are the key properties of (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid?
(2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid has a molecular weight of 324.47 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid is sourced from PubChem (CID 142036467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).