2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid

C13H23NO2 — CID 103235504

IUPAC2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid
SMILESCCC(=CCNC1CCCCC1C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-11(13(15)16)8-9-14-12-7-5-4-6-10(12)2/h8,10,12,14H,3-7,9H2,1-2H3,(H,15,16)
InChIKeyYCPYGSMFSHTCCM-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.58
Rot. Bonds5

About 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid

2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid (PubChem CID 103235504) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid
PubChem CID103235504
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid
SMILESCCC(=CCNC1CCCCC1C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-11(13(15)16)8-9-14-12-7-5-4-6-10(12)2/h8,10,12,14H,3-7,9H2,1-2H3,(H,15,16)
InChIKeyYCPYGSMFSHTCCM-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.58
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-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 106362430
(Z)-2-methyl-4-[(2-methylcyclopentyl)amino]but-2-enoic acid
CID 103251304
4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid
CID 103261099
2-methyl-N-(3-methylbut-2-enyl)cycloheptan-1-amine
CID 104926955
methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
CID 103262928
4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103249952
4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103240089
2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]acetate
CID 28582368
4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid
CID 103262912
N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
N-ethyl-2-methylcyclohexan-1-amine;hydrochloride
CID 50988234

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid (CID 103235504) is 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid is CCC(=CCNC1CCCCC1C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid?
The InChIKey is YCPYGSMFSHTCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-11(13(15)16)8-9-14-12-7-5-4-6-10(12)2/h8,10,12,14H,3-7,9H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid?
2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid is sourced from PubChem (CID 103235504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).