ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate

C15H28N2O3 — CID 104678297

IUPACethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C15H28N2O3/c1-2-20-14(19)7-6-10-17-13(18)11-15(12-16)8-4-3-5-9-15/h2-12,16H2,1H3,(H,17,18)
InChIKeyQTGREMILFHCFKW-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.75
Rot. Bonds8

About ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate

ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate (PubChem CID 104678297) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate
PubChem CID104678297
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nameethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C15H28N2O3/c1-2-20-14(19)7-6-10-17-13(18)11-15(12-16)8-4-3-5-9-15/h2-12,16H2,1H3,(H,17,18)
InChIKeyQTGREMILFHCFKW-UHFFFAOYSA-N
XLogP1.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]butanoate
CID 81168194
ethyl 2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]acetate
CID 83316807
2-[1-(aminomethyl)cyclohexyl]-N-(3-aminopropyl)acetamide
CID 104677967
2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide
CID 59780090
N-(2-aminoethyl)-2-[1-(aminomethyl)cyclohexyl]acetamide
CID 104677966
2-[1-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)acetamide
CID 82680747
2-[1-(aminomethyl)cyclohexyl]-N-[4-(dimethylamino)butyl]acetamide
CID 104678084
2-[1-(aminomethyl)cyclobutyl]-N-(3-aminopropyl)acetamide
CID 81171928
2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide
CID 104844350
2-[1-(aminomethyl)cyclohexyl]-N-ethoxyacetamide
CID 104678316
ethyl 4-[(1-methylcyclopentanecarbonyl)amino]butanoate
CID 78909794
2-[1-(aminomethyl)cyclohexyl]-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 113440176

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate (CID 104678297) is ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CC1(CN)CCCCC1.
What is the InChIKey of ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate?
The InChIKey is QTGREMILFHCFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-2-20-14(19)7-6-10-17-13(18)11-15(12-16)8-4-3-5-9-15/h2-12,16H2,1H3,(H,17,18).
What are the key properties of ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate?
ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate has a molecular weight of 284.40 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate is sourced from PubChem (CID 104678297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).