4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid

C14H25NO3 — CID 77100775

IUPAC4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCOC)C(C)C1CC1)C(=O)O
InChIInChI=1S/C14H25NO3/c1-4-12(14(16)17)7-8-15(9-10-18-3)11(2)13-5-6-13/h7,11,13H,4-6,8-10H2,1-3H3,(H,16,17)
InChIKeyWHZUOCVAXWSVST-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.15
Rot. Bonds9

About 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid

4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 77100775) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid
PubChem CID77100775
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCOC)C(C)C1CC1)C(=O)O
InChIInChI=1S/C14H25NO3/c1-4-12(14(16)17)7-8-15(9-10-18-3)11(2)13-5-6-13/h7,11,13H,4-6,8-10H2,1-3H3,(H,16,17)
InChIKeyWHZUOCVAXWSVST-UHFFFAOYSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid (CID 77100775) is 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCN(CCOC)C(C)C1CC1)C(=O)O.
What is the InChIKey of 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is WHZUOCVAXWSVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-12(14(16)17)7-8-15(9-10-18-3)11(2)13-5-6-13/h7,11,13H,4-6,8-10H2,1-3H3,(H,16,17).
What are the key properties of 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid?
4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).