ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride

C11H23ClN2O3 — CID 119726258

IUPACethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
SMILESCCOC(=O)CCCNC(=O)CCCNC.Cl
InChIInChI=1S/C11H22N2O3.ClH/c1-3-16-11(15)7-5-9-13-10(14)6-4-8-12-2;/h12H,3-9H2,1-2H3,(H,13,14);1H
InChIKeyQLKHVKAFPFIUJL-UHFFFAOYSA-N
MW266.77 g/mol
LogP0.87
Rot. Bonds9

About ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride

ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride (PubChem CID 119726258) has the molecular formula C11H23ClN2O3 and a molecular weight of 266.77 g/mol. Its IUPAC name is ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
PubChem CID119726258
Molecular FormulaC11H23ClN2O3
Molecular Weight266.77 g/mol
Exact Mass266.14
IUPAC Nameethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
SMILESCCOC(=O)CCCNC(=O)CCCNC.Cl
InChIInChI=1S/C11H22N2O3.ClH/c1-3-16-11(15)7-5-9-13-10(14)6-4-8-12-2;/h12H,3-9H2,1-2H3,(H,13,14);1H
InChIKeyQLKHVKAFPFIUJL-UHFFFAOYSA-N
XLogP0.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 50.87
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-(pentanoylamino)butanoate
CID 60654722
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170
ethyl 5-(butanoylamino)pentanoate
CID 131842627
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286
ethyl 4-(hept-6-ynoylamino)butanoate
CID 103907596
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
CID 159082584
ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate
CID 160861105
butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate
CID 159880902
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride?
The IUPAC name of ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride (CID 119726258) is ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride?
The canonical SMILES for ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride is CCOC(=O)CCCNC(=O)CCCNC.Cl.
What is the InChIKey of ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride?
The InChIKey is QLKHVKAFPFIUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3.ClH/c1-3-16-11(15)7-5-9-13-10(14)6-4-8-12-2;/h12H,3-9H2,1-2H3,(H,13,14);1H.
What are the key properties of ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride?
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride has a molecular weight of 266.77 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride is sourced from PubChem (CID 119726258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).