ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate

C15H28N2O5 — CID 3344425

IUPACethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)NCCCC(=O)OCC
InChIInChI=1S/C15H28N2O5/c1-3-21-13(18)9-6-5-7-11-16-15(20)17-12-8-10-14(19)22-4-2/h3-12H2,1-2H3,(H2,16,17,20)
InChIKeyJBIJWXKIEFZGCI-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.75
Rot. Bonds12

About ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate

ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate (PubChem CID 3344425) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
PubChem CID3344425
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nameethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)NCCCC(=O)OCC
InChIInChI=1S/C15H28N2O5/c1-3-21-13(18)9-6-5-7-11-16-15(20)17-12-8-10-14(19)22-4-2/h3-12H2,1-2H3,(H2,16,17,20)
InChIKeyJBIJWXKIEFZGCI-UHFFFAOYSA-N
XLogP1.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
diethyl icosanedioate
CID 5058538
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 7-(3-cyclohexyloxypropylcarbamoylamino)heptanoate
CID 55794353
ethyl 5-(butanoylamino)pentanoate
CID 131842627
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286
diethyl hexanedioate
CID 160747628
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170
ethyl 2-(hexylcarbamoylamino)acetate
CID 60648696
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate?
The IUPAC name of ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate (CID 3344425) is ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate.
What is the SMILES notation for ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate?
The canonical SMILES for ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate is CCOC(=O)CCCCCNC(=O)NCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate?
The InChIKey is JBIJWXKIEFZGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-3-21-13(18)9-6-5-7-11-16-15(20)17-12-8-10-14(19)22-4-2/h3-12H2,1-2H3,(H2,16,17,20).
What are the key properties of ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate?
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate has a molecular weight of 316.40 g/mol, XLogP of 1.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate is sourced from PubChem (CID 3344425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).