4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid

C14H25NO2 — CID 103249952

IUPAC4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-3-12(14(16)17)9-10-15-11(2)13-7-5-4-6-8-13/h9,11,13,15H,3-8,10H2,1-2H3,(H,16,17)
InChIKeyUJJLPJNVRRCKHG-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.97
Rot. Bonds6

About 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid

4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid (PubChem CID 103249952) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
PubChem CID103249952
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-3-12(14(16)17)9-10-15-11(2)13-7-5-4-6-8-13/h9,11,13,15H,3-8,10H2,1-2H3,(H,16,17)
InChIKeyUJJLPJNVRRCKHG-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
CID 103262485
(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
CID 103257919
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920
methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
CID 103260025
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042
4-(1-cyclohexylethylamino)-N-cyclopropylbutanamide
CID 79394923
2-[[(1R)-1-cycloheptylethyl]amino]acetamide
CID 81392535
2-[(1-cyclopentylethylamino)methyl]-2-ethylbutanoic acid
CID 122128505
5-[[(1S)-1-cycloheptylethyl]amino]-5-oxopentanoic acid
CID 81391268
6-(1-cyclohexylethylamino)-6-oxohexanoic acid
CID 62405389
2-[[(1R)-1-cyclohexylethyl]amino]-N-ethylacetamide
CID 81385685

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid (CID 103249952) is 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid is CCC(=CCNC(C)C1CCCCC1)C(=O)O.
What is the InChIKey of 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid?
The InChIKey is UJJLPJNVRRCKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-12(14(16)17)9-10-15-11(2)13-7-5-4-6-8-13/h9,11,13,15H,3-8,10H2,1-2H3,(H,16,17).
What are the key properties of 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid?
4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103249952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).